N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C27H33N5O4S — CID 121252295

IUPACN-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCOc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)cc1C
InChIInChI=1S/C27H33N5O4S/c1-6-36-22-12-9-19(14-18(22)3)21-11-10-20(25(30-21)32-16-17(2)15-27(32,4)5)26(33)31-37(34,35)23-8-7-13-29-24(23)28/h7-14,17H,6,15-16H2,1-5H3,(H2,28,29)(H,31,33)/t17-/m0/s1
InChIKeyRJBMXHFTSVUVOK-KRWDZBQOSA-N
MW523.66 g/mol
LogP4.18
Rot. Bonds7

About N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121252295) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121252295
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCOc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)cc1C
InChIInChI=1S/C27H33N5O4S/c1-6-36-22-12-9-19(14-18(22)3)21-11-10-20(25(30-21)32-16-17(2)15-27(32,4)5)26(33)31-37(34,35)23-8-7-13-29-24(23)28/h7-14,17H,6,15-16H2,1-5H3,(H2,28,29)(H,31,33)/t17-/m0/s1
InChIKeyRJBMXHFTSVUVOK-KRWDZBQOSA-N
XLogP4.18
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121252295) is N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CCOc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)cc1C.
What is the InChIKey of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is RJBMXHFTSVUVOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-6-36-22-12-9-19(14-18(22)3)21-11-10-20(25(30-21)32-16-17(2)15-27(32,4)5)26(33)31-37(34,35)23-8-7-13-29-24(23)28/h7-14,17H,6,15-16H2,1-5H3,(H2,28,29)(H,31,33)/t17-/m0/s1.
What are the key properties of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(4-ethoxy-3-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121252295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).