4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide

C24H33N3O4S — CID 38028098

IUPAC4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide
SMILESCC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1
InChIInChI=1S/C24H33N3O4S/c1-17(2)23-13-20(14-24(28)27-8-10-31-11-9-27)18(3)12-21(23)16-26-32(29,30)22-6-4-19(15-25)5-7-22/h4-7,12,17,20-21,23,26H,8-11,13-14,16H2,1-3H3/t20-,21-,23-/m0/s1
InChIKeyPHSJXSDCLKMMBB-FUDKSRODSA-N
MW459.61 g/mol
LogP2.94
Rot. Bonds7

About 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide

4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide (PubChem CID 38028098) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide
PubChem CID38028098
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide
SMILESCC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1
InChIInChI=1S/C24H33N3O4S/c1-17(2)23-13-20(14-24(28)27-8-10-31-11-9-27)18(3)12-21(23)16-26-32(29,30)22-6-4-19(15-25)5-7-22/h4-7,12,17,20-21,23,26H,8-11,13-14,16H2,1-3H3/t20-,21-,23-/m0/s1
InChIKeyPHSJXSDCLKMMBB-FUDKSRODSA-N
XLogP2.94
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38028219
4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38027105
ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029812
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]benzenesulfonamide
CID 25390332
4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 25442670
4-cyano-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]benzenesulfonamide
CID 46457730
3,4-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 110712399
3,4-dimethyl-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 24980433
2-(4-cyanophenoxy)-N-(3-morpholin-4-yl-3-oxopropyl)propanamide
CID 42951632
4-chloro-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 2242336
4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996357
2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 38027036

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide (CID 38028098) is 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide is CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1.
What is the InChIKey of 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide?
The InChIKey is PHSJXSDCLKMMBB-FUDKSRODSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-17(2)23-13-20(14-24(28)27-8-10-31-11-9-27)18(3)12-21(23)16-26-32(29,30)22-6-4-19(15-25)5-7-22/h4-7,12,17,20-21,23,26H,8-11,13-14,16H2,1-3H3/t20-,21-,23-/m0/s1.
What are the key properties of 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide?
4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 38028098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).