N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

C18H19ClN2O3S2 — CID 156602311

IUPACN-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3CC2CC3NC(=O)c2cccs2)cc1Cl
InChIInChI=1S/C18H19ClN2O3S2/c1-11-4-5-14(9-15(11)19)26(23,24)21-10-12-7-13(21)8-16(12)20-18(22)17-3-2-6-25-17/h2-6,9,12-13,16H,7-8,10H2,1H3,(H,20,22)
InChIKeyCXTWEWGYKMWKPG-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.29
Rot. Bonds4

About N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (PubChem CID 156602311) 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-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
PubChem CID156602311
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC NameN-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3CC2CC3NC(=O)c2cccs2)cc1Cl
InChIInChI=1S/C18H19ClN2O3S2/c1-11-4-5-14(9-15(11)19)26(23,24)21-10-12-7-13(21)8-16(12)20-18(22)17-3-2-6-25-17/h2-6,9,12-13,16H,7-8,10H2,1H3,(H,20,22)
InChIKeyCXTWEWGYKMWKPG-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

2-chloro-5-(diethylsulfamoyl)-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide
CID 5086380
3-chloro-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]benzamide
CID 18574884
4-chloro-N-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)benzamide
CID 18574886
2,4-dichloro-N-(2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)benzamide
CID 76314240
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156602237
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-sulfonamide
CID 156602259
N-[2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156602312
N-({1-[(4-methylphenyl)sulfonyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide
CID 45208754
N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]thiophene-2-carboxamide
CID 156601949
N-[2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
CID 156602159
N-[2-(thiophene-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
CID 156602176
N-[2-(5-chlorothiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
CID 156602180

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (CID 156602311) is N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC3CC2CC3NC(=O)c2cccs2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The InChIKey is CXTWEWGYKMWKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-11-4-5-14(9-15(11)19)26(23,24)21-10-12-7-13(21)8-16(12)20-18(22)17-3-2-6-25-17/h2-6,9,12-13,16H,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-5-yl]thiophene-2-carboxamide?
N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-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-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 156602311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).