4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide

C23H33N3O4S — CID 97353536

IUPAC4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@H]3C[C@@H]3C3CCCCC3)cc2)CC1
InChIInChI=1S/C23H33N3O4S/c1-17(27)25-11-13-26(14-12-25)31(29,30)21-9-7-19(8-10-21)23(28)24-16-20-15-22(20)18-5-3-2-4-6-18/h7-10,18,20,22H,2-6,11-16H2,1H3,(H,24,28)/t20-,22-/m1/s1
InChIKeyAEKMDMWPNDMKNY-IFMALSPDSA-N
MW447.60 g/mol
LogP2.49
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide

4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide (PubChem CID 97353536) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide
PubChem CID97353536
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@H]3C[C@@H]3C3CCCCC3)cc2)CC1
InChIInChI=1S/C23H33N3O4S/c1-17(27)25-11-13-26(14-12-25)31(29,30)21-9-7-19(8-10-21)23(28)24-16-20-15-22(20)18-5-3-2-4-6-18/h7-10,18,20,22H,2-6,11-16H2,1H3,(H,24,28)/t20-,22-/m1/s1
InChIKeyAEKMDMWPNDMKNY-IFMALSPDSA-N
XLogP2.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
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CID 8839764
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[3-(dimethylamino)propyl]benzamide
CID 109060231
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 166195803
4-(4-acetylpiperazin-1-yl)sulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 55407115
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
4-(azepan-1-ylsulfonyl)-N-(oxolan-3-ylmethyl)benzamide
CID 55659470
N-(cyclohexylmethyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4811437
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)sulfonylbenzamide
CID 109059487
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 30453081
1-[4-[4-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 109060483
2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119172373

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide (CID 97353536) is 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@H]3C[C@@H]3C3CCCCC3)cc2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide?
The InChIKey is AEKMDMWPNDMKNY-IFMALSPDSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-17(27)25-11-13-26(14-12-25)31(29,30)21-9-7-19(8-10-21)23(28)24-16-20-15-22(20)18-5-3-2-4-6-18/h7-10,18,20,22H,2-6,11-16H2,1H3,(H,24,28)/t20-,22-/m1/s1.
What are the key properties of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide?
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide has a molecular weight of 447.60 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]benzamide is sourced from PubChem (CID 97353536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).