N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide

C41H54ClN9O7S2 — CID 157307769

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(Cl)n1.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1
InChIInChI=1S/C26H37N5O4S.C15H17ClN4O3S/c1-25(2,3)20-10-9-18(24(32)30-36(33,34)22-8-6-7-21(27)29-22)23(28-20)31-14-11-19(26(31,4)5)17-12-15-35-16-13-17;1-15(2,3)10-8-7-9(13(16)18-10)14(21)20-24(22,23)12-6-4-5-11(17)19-12/h6-10,17,19H,11-16H2,1-5H3,(H2,27,29)(H,30,32);4-8H,1-3H3,(H2,17,19)(H,20,21)
InChIKeyBCRNCTISAMEERQ-UHFFFAOYSA-N
MW884.53 g/mol
LogP5.63
Rot. Bonds8

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 157307769) has the molecular formula C41H54ClN9O7S2 and a molecular weight of 884.53 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID157307769
Molecular FormulaC41H54ClN9O7S2
Molecular Weight884.53 g/mol
Exact Mass883.33
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(Cl)n1.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1
InChIInChI=1S/C26H37N5O4S.C15H17ClN4O3S/c1-25(2,3)20-10-9-18(24(32)30-36(33,34)22-8-6-7-21(27)29-22)23(28-20)31-14-11-19(26(31,4)5)17-12-15-35-16-13-17;1-15(2,3)10-8-7-9(13(16)18-10)14(21)20-24(22,23)12-6-4-5-11(17)19-12/h6-10,17,19H,11-16H2,1-5H3,(H2,27,29)(H,30,32);4-8H,1-3H3,(H2,17,19)(H,20,21)
InChIKeyBCRNCTISAMEERQ-UHFFFAOYSA-N
XLogP5.63
TPSA242.55 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.53
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-piperidin-4-yl-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3,3-trifluoropropanal
CID 167708644
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(3,4-dihydro-2H-pyran-3-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250927
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(oxan-3-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121251170
N-[(6-amino-2-pyridyl)sulfonyl]-6-tert-butyl-2-(2,2-dimethyl-3-tetrahydropyran-4-yl-pyrrolidin-1-yl)pyridine-3-carboxamide
CID 121251579
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(3,6-dihydro-2H-pyran-3-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121251683
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(3,4-dihydro-2H-pyran-5-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121260778
4-[(6-Amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 121273421
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 130203262
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[1-(3-chlorobenzoyl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 130203263
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-[2-[2-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-2-pyridinyl]-2-methylpropyl]oxan-4-yl]-2,2-dimethylpyrrolidin-1-yl]-6-tert-butylpyridine-3-carboxamide
CID 135197163
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(2-ethoxyethyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 138545883
N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 155084184

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 157307769) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(Cl)n1.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is BCRNCTISAMEERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4S.C15H17ClN4O3S/c1-25(2,3)20-10-9-18(24(32)30-36(33,34)22-8-6-7-21(27)29-22)23(28-20)31-14-11-19(26(31,4)5)17-12-15-35-16-13-17;1-15(2,3)10-8-7-9(13(16)18-10)14(21)20-24(22,23)12-6-4-5-11(17)19-12/h6-10,17,19H,11-16H2,1-5H3,(H2,27,29)(H,30,32);4-8H,1-3H3,(H2,17,19)(H,20,21).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 884.53 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloropyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 157307769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).