N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide

C23H29N3O4S — CID 24687782

IUPACN-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H29N3O4S/c1-17-9-5-6-10-20(17)23(28)24-16-22(27)25-19-12-11-18(2)21(15-19)31(29,30)26-13-7-3-4-8-14-26/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyAQTOEFKBMJNVRD-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.24
Rot. Bonds6

About N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide

N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide (PubChem CID 24687782) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
PubChem CID24687782
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H29N3O4S/c1-17-9-5-6-10-20(17)23(28)24-16-22(27)25-19-12-11-18(2)21(15-19)31(29,30)26-13-7-3-4-8-14-26/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyAQTOEFKBMJNVRD-UHFFFAOYSA-N
XLogP3.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46616261
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
2-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 119943663
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
2,5-dimethyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 56921836
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-phenoxypropanamide
CID 35728693
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
2-[benzyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8901179
2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
CID 8901178
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide (CID 24687782) is N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is AQTOEFKBMJNVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17-9-5-6-10-20(17)23(28)24-16-22(27)25-19-12-11-18(2)21(15-19)31(29,30)26-13-7-3-4-8-14-26/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide?
N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 443.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 24687782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).