N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide

C22H26Cl2N2O3S — CID 1329397

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C22H26Cl2N2O3S/c1-17-9-11-18(12-10-17)30(28,29)26(15-19-20(23)7-6-8-21(19)24)16-22(27)25-13-4-2-3-5-14-25/h6-12H,2-5,13-16H2,1H3
InChIKeyPHFYCEDRXZXWNL-UHFFFAOYSA-N
MW469.43 g/mol
LogP4.90
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 1329397) has the molecular formula C22H26Cl2N2O3S and a molecular weight of 469.43 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID1329397
Molecular FormulaC22H26Cl2N2O3S
Molecular Weight469.43 g/mol
Exact Mass468.10
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C22H26Cl2N2O3S/c1-17-9-11-18(12-10-17)30(28,29)26(15-19-20(23)7-6-8-21(19)24)16-22(27)25-13-4-2-3-5-14-25/h6-12H,2-5,13-16H2,1H3
InChIKeyPHFYCEDRXZXWNL-UHFFFAOYSA-N
XLogP4.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 1330104
N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126069586
N-[(2,6-dichlorophenyl)methyl]-4-methyl-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 23877209
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N,N-diethylacetamide
CID 126011436
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 1208474
N-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylbenzenesulfonamide
CID 3381789
N-(4-methylphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-1-carboxamide
CID 43995378
4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1301338
N-[(2,4-dichlorophenyl)methyl]-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1326939
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 126013510
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2,6-diethylphenyl)acetamide
CID 126316549

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide (CID 1329397) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is PHFYCEDRXZXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3S/c1-17-9-11-18(12-10-17)30(28,29)26(15-19-20(23)7-6-8-21(19)24)16-22(27)25-13-4-2-3-5-14-25/h6-12H,2-5,13-16H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 469.43 g/mol, XLogP of 4.90, 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]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1329397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).