(1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C19H21ClN4O3S — CID 71836884

IUPAC(1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)N1C[C@@H]2C[C@H](NS(=O)(=O)c3cccnc3)[C@H]1C2
InChIInChI=1S/C19H21ClN4O3S/c1-12-7-14(20)4-5-16(12)22-19(25)24-11-13-8-17(18(24)9-13)23-28(26,27)15-3-2-6-21-10-15/h2-7,10,13,17-18,23H,8-9,11H2,1H3,(H,22,25)/t13-,17+,18-/m1/s1
InChIKeyGMTNSCYYQKGCNZ-JEBQAFNWSA-N
MW420.92 g/mol
LogP3.02
Rot. Bonds4

About (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 71836884) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID71836884
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name(1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)N1C[C@@H]2C[C@H](NS(=O)(=O)c3cccnc3)[C@H]1C2
InChIInChI=1S/C19H21ClN4O3S/c1-12-7-14(20)4-5-16(12)22-19(25)24-11-13-8-17(18(24)9-13)23-28(26,27)15-3-2-6-21-10-15/h2-7,10,13,17-18,23H,8-9,11H2,1H3,(H,22,25)/t13-,17+,18-/m1/s1
InChIKeyGMTNSCYYQKGCNZ-JEBQAFNWSA-N
XLogP3.02
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide
CID 156602000
6-benzamido-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156601992
5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602241
N-[(3-fluorophenyl)methyl]-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602002
N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide
CID 71836907
(1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 71836830
N-[2-(5-chloro-2-methoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 156601593
N-(4-chloro-2-methylphenyl)-3-(methanesulfonamido)-4-propan-2-ylpyrrolidine-1-carboxamide
CID 78087279
N-(4-amino-2-methylphenyl)pyridine-3-sulfonamide
CID 24696951
N-(4-iodo-2-methylphenyl)pyridine-3-sulfonamide
CID 3865818
N-(4-chloro-2-methylphenyl)imidazole-1-carboxamide
CID 79020132
N-(4-chloro-2-methylphenyl)-2-[(3-chlorophenyl)sulfonylamino]acetamide
CID 112998154

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 71836884) is (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(Cl)ccc1NC(=O)N1C[C@@H]2C[C@H](NS(=O)(=O)c3cccnc3)[C@H]1C2.
What is the InChIKey of (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GMTNSCYYQKGCNZ-JEBQAFNWSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-12-7-14(20)4-5-16(12)22-19(25)24-11-13-8-17(18(24)9-13)23-28(26,27)15-3-2-6-21-10-15/h2-7,10,13,17-18,23H,8-9,11H2,1H3,(H,22,25)/t13-,17+,18-/m1/s1.
What are the key properties of (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 71836884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).