N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide

C21H22ClNO3S — CID 11058536

IUPACN-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C2=CCCCCC2=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClNO3S/c1-15-7-13-18(14-8-15)27(25,26)23-21(16-9-11-17(22)12-10-16)19-5-3-2-4-6-20(19)24/h5,7-14,21,23H,2-4,6H2,1H3
InChIKeyKZKYDEDLOVMMDK-UHFFFAOYSA-N
MW403.93 g/mol
LogP4.74
Rot. Bonds5

About N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide

N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 11058536) has the molecular formula C21H22ClNO3S and a molecular weight of 403.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID11058536
Molecular FormulaC21H22ClNO3S
Molecular Weight403.93 g/mol
Exact Mass403.10
IUPAC NameN-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C2=CCCCCC2=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClNO3S/c1-15-7-13-18(14-8-15)27(25,26)23-21(16-9-11-17(22)12-10-16)19-5-3-2-4-6-20(19)24/h5,7-14,21,23H,2-4,6H2,1H3
InChIKeyKZKYDEDLOVMMDK-UHFFFAOYSA-N
XLogP4.74
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide
CID 101213725
N-[(S)-(4-chlorophenyl)-(3,4-difluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 134952581
N-[(1R)-1-(cyclohexen-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 57149515
N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 122208016
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 66554417
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 28887757

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide (CID 11058536) is N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C2=CCCCCC2=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is KZKYDEDLOVMMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3S/c1-15-7-13-18(14-8-15)27(25,26)23-21(16-9-11-17(22)12-10-16)19-5-3-2-4-6-20(19)24/h5,7-14,21,23H,2-4,6H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide?
N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 403.93 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11058536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).