N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide

C21H32N4O4S — CID 56574891

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide
SMILESCc1ccc(NC(=O)CN2CCNC(=O)C2(C)C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H32N4O4S/c1-16-8-9-17(14-18(16)30(28,29)25-11-6-4-5-7-12-25)23-19(26)15-24-13-10-22-20(27)21(24,2)3/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyNUAMQHVDLHTVKA-UHFFFAOYSA-N
MW436.58 g/mol
LogP1.71
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide (PubChem CID 56574891) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide
PubChem CID56574891
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide
SMILESCc1ccc(NC(=O)CN2CCNC(=O)C2(C)C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H32N4O4S/c1-16-8-9-17(14-18(16)30(28,29)25-11-6-4-5-7-12-25)23-19(26)15-24-13-10-22-20(27)21(24,2)3/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyNUAMQHVDLHTVKA-UHFFFAOYSA-N
XLogP1.71
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 16544865
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489260
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
2-(2,3-dihydroindol-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8704410
2-[cyclohexyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18078412
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16618211
N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
CID 24687782
2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide (CID 56574891) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide is Cc1ccc(NC(=O)CN2CCNC(=O)C2(C)C)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide?
The InChIKey is NUAMQHVDLHTVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-16-8-9-17(14-18(16)30(28,29)25-11-6-4-5-7-12-25)23-19(26)15-24-13-10-22-20(27)21(24,2)3/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide has a molecular weight of 436.58 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 56574891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).