N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide

C22H27ClN2O3S — CID 1330104

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide
SMILESCc1cccc(CN(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H27ClN2O3S/c1-18-7-6-8-19(15-18)16-25(17-22(26)24-13-4-2-3-5-14-24)29(27,28)21-11-9-20(23)10-12-21/h6-12,15H,2-5,13-14,16-17H2,1H3
InChIKeyPCEWBWGJTAVXAP-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.24
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide (PubChem CID 1330104) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide
PubChem CID1330104
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide
SMILESCc1cccc(CN(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H27ClN2O3S/c1-18-7-6-8-19(15-18)16-25(17-22(26)24-13-4-2-3-5-14-24)29(27,28)21-11-9-20(23)10-12-21/h6-12,15H,2-5,13-14,16-17H2,1H3
InChIKeyPCEWBWGJTAVXAP-UHFFFAOYSA-N
XLogP4.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1301338
4-methyl-N-[(3-methylphenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1305731
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 1329397
N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934432
N-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylbenzenesulfonamide
CID 3381789
N-benzyl-2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-methylacetamide
CID 1323789
4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2925027
4-acetyl-N-benzyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 4879572
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide (CID 1330104) is N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide is Cc1cccc(CN(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is PCEWBWGJTAVXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-18-7-6-8-19(15-18)16-25(17-22(26)24-13-4-2-3-5-14-24)29(27,28)21-11-9-20(23)10-12-21/h6-12,15H,2-5,13-14,16-17H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 434.99 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 1330104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).