4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide

C27H38N4O3S — CID 68953647

IUPAC4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide
SMILESCC(CC1CCCCC1)NCc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H38N4O3S/c1-22(20-23-10-4-2-5-11-23)28-21-24-12-8-9-15-26(24)29-27(32)30-16-18-31(19-17-30)35(33,34)25-13-6-3-7-14-25/h3,6-9,12-15,22-23,28H,2,4-5,10-11,16-21H2,1H3,(H,29,32)
InChIKeyVHHAZPLQCGAOHU-UHFFFAOYSA-N
MW498.69 g/mol
LogP4.67
Rot. Bonds8

About 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide

4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide (PubChem CID 68953647) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide
PubChem CID68953647
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide
SMILESCC(CC1CCCCC1)NCc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H38N4O3S/c1-22(20-23-10-4-2-5-11-23)28-21-24-12-8-9-15-26(24)29-27(32)30-16-18-31(19-17-30)35(33,34)25-13-6-3-7-14-25/h3,6-9,12-15,22-23,28H,2,4-5,10-11,16-21H2,1H3,(H,29,32)
InChIKeyVHHAZPLQCGAOHU-UHFFFAOYSA-N
XLogP4.67
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 68948948
4-(4-chlorophenyl)sulfonyl-N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]piperazine-1-carboxamide
CID 69155111
1-(4-chlorophenyl)sulfonyl-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 68950856
1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 87632933
[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea
CID 87633689
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]formamide
CID 89312516
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine
CID 87633952
5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
CID 68947386
4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide
CID 68952611
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6467053

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide (CID 68953647) is 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide is CC(CC1CCCCC1)NCc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide?
The InChIKey is VHHAZPLQCGAOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-22(20-23-10-4-2-5-11-23)28-21-24-12-8-9-15-26(24)29-27(32)30-16-18-31(19-17-30)35(33,34)25-13-6-3-7-14-25/h3,6-9,12-15,22-23,28H,2,4-5,10-11,16-21H2,1H3,(H,29,32).
What are the key properties of 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide has a molecular weight of 498.69 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 68953647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).