2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide

C25H40N4O4S — CID 38027358

IUPAC2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]2C(C)C)cc1
InChIInChI=1S/C25H40N4O4S/c1-17(2)24-14-20(15-25(31)26-11-12-29(5)6)18(3)13-21(24)16-27-34(32,33)23-9-7-22(8-10-23)28-19(4)30/h7-10,13,17,20-21,24,27H,11-12,14-16H2,1-6H3,(H,26,31)(H,28,30)/t20-,21-,24-/m0/s1
InChIKeyVHQKHOSAVBDUEO-HFMPRLQTSA-N
MW492.69 g/mol
LogP2.85
Rot. Bonds11

About 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 38027358) has the molecular formula C25H40N4O4S and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID38027358
Molecular FormulaC25H40N4O4S
Molecular Weight492.69 g/mol
Exact Mass492.28
IUPAC Name2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]2C(C)C)cc1
InChIInChI=1S/C25H40N4O4S/c1-17(2)24-14-20(15-25(31)26-11-12-29(5)6)18(3)13-21(24)16-27-34(32,33)23-9-7-22(8-10-23)28-19(4)30/h7-10,13,17,20-21,24,27H,11-12,14-16H2,1-6H3,(H,26,31)(H,28,30)/t20-,21-,24-/m0/s1
InChIKeyVHQKHOSAVBDUEO-HFMPRLQTSA-N
XLogP2.85
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(Valproylamido)Benzenesulfonamide
CID 10266719
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide
CID 2388085
bicyclo[2.2.1]hept-5-en-2-yl-N-{4-[(dimethylamino)sulfonyl]phenyl}carboxamide
CID 3485855
(2S,11S,12R)-7-(4-aminophenyl)sulfonyl-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide
CID 44459443
2-(7-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide
CID 155535355
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 1071416
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1151669
2-[[4-(2-Oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-phenylpropanamide
CID 2973406
4-{4-[(4-Phenylpiperazin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
CID 2974169
N-benzyl-1-((4-(2-oxopyrrolidin-1-yl)phenyl)sulfonyl)piperidine-4-carboxamide
CID 17585685
N-[2-(dipropylamino)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 3245121

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 38027358) is 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]2C(C)C)cc1.
What is the InChIKey of 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is VHQKHOSAVBDUEO-HFMPRLQTSA-N. The full InChI is InChI=1S/C25H40N4O4S/c1-17(2)24-14-20(15-25(31)26-11-12-29(5)6)18(3)13-21(24)16-27-34(32,33)23-9-7-22(8-10-23)28-19(4)30/h7-10,13,17,20-21,24,27H,11-12,14-16H2,1-6H3,(H,26,31)(H,28,30)/t20-,21-,24-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 492.69 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 38027358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).