3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide

C26H36N4O3S — CID 53236702

IUPAC3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide
SMILESCCNc1cc(S(=O)(=O)NC2CCC(C(=O)N3CCNC[C@@H]3c3ccccc3)CC2)ccc1C
InChIInChI=1S/C26H36N4O3S/c1-3-28-24-17-23(14-9-19(24)2)34(32,33)29-22-12-10-21(11-13-22)26(31)30-16-15-27-18-25(30)20-7-5-4-6-8-20/h4-9,14,17,21-22,25,27-29H,3,10-13,15-16,18H2,1-2H3/t21?,22?,25-/m1/s1
InChIKeyBQXCZGPFOSXBPO-XUNZJTMSSA-N
MW484.67 g/mol
LogP3.44
Rot. Bonds7

About 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide

3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide (PubChem CID 53236702) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide
PubChem CID53236702
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC Name3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide
SMILESCCNc1cc(S(=O)(=O)NC2CCC(C(=O)N3CCNC[C@@H]3c3ccccc3)CC2)ccc1C
InChIInChI=1S/C26H36N4O3S/c1-3-28-24-17-23(14-9-19(24)2)34(32,33)29-22-12-10-21(11-13-22)26(31)30-16-15-27-18-25(30)20-7-5-4-6-8-20/h4-9,14,17,21-22,25,27-29H,3,10-13,15-16,18H2,1-2H3/t21?,22?,25-/m1/s1
InChIKeyBQXCZGPFOSXBPO-XUNZJTMSSA-N
XLogP3.44
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]sulfamoyl]phenyl]benzoate
CID 77478338
4-(1,3-oxazol-4-yl)-N-[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]benzenesulfonamide
CID 71290294
N-[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide
CID 90216749
N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide
CID 90216745
1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047
N-[4-(4-tert-butyl-2-phenylpiperazine-1-carbonyl)cyclohexyl]-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 90217101
2,2-dimethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 121446464
N-[2-methyl-5-(piperidin-4-ylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119960595
tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
CID 129275305
5-(benzenesulfonyl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylbenzenesulfonamide
CID 57430376
2-phenylpiperazine-1-carbonyl chloride
CID 154387784
cyclopentyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
CID 120741701

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide (CID 53236702) is 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide is CCNc1cc(S(=O)(=O)NC2CCC(C(=O)N3CCNC[C@@H]3c3ccccc3)CC2)ccc1C.
What is the InChIKey of 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide?
The InChIKey is BQXCZGPFOSXBPO-XUNZJTMSSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-3-28-24-17-23(14-9-19(24)2)34(32,33)29-22-12-10-21(11-13-22)26(31)30-16-15-27-18-25(30)20-7-5-4-6-8-20/h4-9,14,17,21-22,25,27-29H,3,10-13,15-16,18H2,1-2H3/t21?,22?,25-/m1/s1.
What are the key properties of 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide?
3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide has a molecular weight of 484.67 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 53236702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).