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

C27H38N4O4S — CID 155084184

IUPACN-(3-aminophenyl)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)c2)c(N2CCC(C3CCOCC3)C2(C)C)n1
InChIInChI=1S/C27H38N4O4S/c1-26(2,3)23-10-9-21(25(32)30-36(33,34)20-8-6-7-19(28)17-20)24(29-23)31-14-11-22(27(31,4)5)18-12-15-35-16-13-18/h6-10,17-18,22H,11-16,28H2,1-5H3,(H,30,32)
InChIKeyRUYGLIJOSUTPNK-UHFFFAOYSA-N
MW514.69 g/mol
LogP4.11
Rot. Bonds5

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

N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 155084184) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID155084184
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC NameN-(3-aminophenyl)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)c2)c(N2CCC(C3CCOCC3)C2(C)C)n1
InChIInChI=1S/C27H38N4O4S/c1-26(2,3)23-10-9-21(25(32)30-36(33,34)20-8-6-7-19(28)17-20)24(29-23)31-14-11-22(27(31,4)5)18-12-15-35-16-13-18/h6-10,17-18,22H,11-16,28H2,1-5H3,(H,30,32)
InChIKeyRUYGLIJOSUTPNK-UHFFFAOYSA-N
XLogP4.11
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 155084184) is N-(3-aminophenyl)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-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-aminophenyl)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)c2)c(N2CCC(C3CCOCC3)C2(C)C)n1.
What is the InChIKey of N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is RUYGLIJOSUTPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-26(2,3)23-10-9-21(25(32)30-36(33,34)20-8-6-7-19(28)17-20)24(29-23)31-14-11-22(27(31,4)5)18-12-15-35-16-13-18/h6-10,17-18,22H,11-16,28H2,1-5H3,(H,30,32).
What are the key properties of N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155084184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).