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

C20H21ClN2O3S — CID 156602009

IUPACN-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CC3CC(NC(=O)c4ccccc4)C2C3)cc1Cl
InChIInChI=1S/C20H21ClN2O3S/c1-13-7-8-16(11-17(13)21)27(25,26)23-12-14-9-18(19(23)10-14)22-20(24)15-5-3-2-4-6-15/h2-8,11,14,18-19H,9-10,12H2,1H3,(H,22,24)
InChIKeyAZAUPPCGRXDWIV-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.23
Rot. Bonds4

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

N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide (PubChem CID 156602009) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
PubChem CID156602009
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC NameN-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CC3CC(NC(=O)c4ccccc4)C2C3)cc1Cl
InChIInChI=1S/C20H21ClN2O3S/c1-13-7-8-16(11-17(13)21)27(25,26)23-12-14-9-18(19(23)10-14)22-20(24)15-5-3-2-4-6-15/h2-8,11,14,18-19H,9-10,12H2,1H3,(H,22,24)
InChIKeyAZAUPPCGRXDWIV-UHFFFAOYSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The IUPAC name of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide (CID 156602009) is N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide is Cc1ccc(S(=O)(=O)N2CC3CC(NC(=O)c4ccccc4)C2C3)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
The InChIKey is AZAUPPCGRXDWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-13-7-8-16(11-17(13)21)27(25,26)23-12-14-9-18(19(23)10-14)22-20(24)15-5-3-2-4-6-15/h2-8,11,14,18-19H,9-10,12H2,1H3,(H,22,24).
What are the key properties of N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide?
N-[2-(3-chloro-4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide has a molecular weight of 404.92 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]benzamide is sourced from PubChem (CID 156602009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).