N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide

C18H19ClN2O3S2 — CID 156601949

IUPACN-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3CC(NC(=O)c4cccs4)C2C3)cc1Cl
InChIInChI=1S/C18H19ClN2O3S2/c1-11-4-5-13(9-14(11)19)26(23,24)21-10-12-7-15(16(21)8-12)20-18(22)17-3-2-6-25-17/h2-6,9,12,15-16H,7-8,10H2,1H3,(H,20,22)
InChIKeyDOFZZFAYYIWWJL-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.29
Rot. Bonds4

About N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide

N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide (PubChem CID 156601949) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
PubChem CID156601949
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC NameN-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3CC(NC(=O)c4cccs4)C2C3)cc1Cl
InChIInChI=1S/C18H19ClN2O3S2/c1-11-4-5-13(9-14(11)19)26(23,24)21-10-12-7-15(16(21)8-12)20-18(22)17-3-2-6-25-17/h2-6,9,12,15-16H,7-8,10H2,1H3,(H,20,22)
InChIKeyDOFZZFAYYIWWJL-UHFFFAOYSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-chloro-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]benzamide
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4-chloro-N-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)benzamide
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N-((1-tosylpyrrolidin-2-yl)methyl)thiophene-2-carboxamide
CID 16829866
N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
CID 156601950
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CID 156602058
N-{[(R)-1-tosyl-2-pyrrolidinyl]methyl}-2-thenamide
CID 7286198
N-(2-(4-tosylpiperazin-1-yl)ethyl)thiophene-2-carboxamide hydrochloride
CID 18571834
N-[2-(thiophene-3-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide
CID 156601954
N-(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptan-6-yl)benzamide
CID 156601994
N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602009

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide (CID 156601949) is N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC3CC(NC(=O)c4cccs4)C2C3)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
The InChIKey is DOFZZFAYYIWWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-11-4-5-13(9-14(11)19)26(23,24)21-10-12-7-15(16(21)8-12)20-18(22)17-3-2-6-25-17/h2-6,9,12,15-16H,7-8,10H2,1H3,(H,20,22).
What are the key properties of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide?
N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide has a molecular weight of 410.95 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 156601949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).