N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

C28H40N4O3S — CID 68948948

IUPACN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3CNC(C)CC3CCCCC3)CC2)cc1
InChIInChI=1S/C28H40N4O3S/c1-22-12-14-26(15-13-22)36(34,35)32-18-16-31(17-19-32)28(33)30-27-11-7-6-10-25(27)21-29-23(2)20-24-8-4-3-5-9-24/h6-7,10-15,23-24,29H,3-5,8-9,16-21H2,1-2H3,(H,30,33)
InChIKeyGSOOWASDLQCYMQ-UHFFFAOYSA-N
MW512.72 g/mol
LogP4.98
Rot. Bonds8

About N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 68948948) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID68948948
Molecular FormulaC28H40N4O3S
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC NameN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3CNC(C)CC3CCCCC3)CC2)cc1
InChIInChI=1S/C28H40N4O3S/c1-22-12-14-26(15-13-22)36(34,35)32-18-16-31(17-19-32)28(33)30-27-11-7-6-10-25(27)21-29-23(2)20-24-8-4-3-5-9-24/h6-7,10-15,23-24,29H,3-5,8-9,16-21H2,1-2H3,(H,30,33)
InChIKeyGSOOWASDLQCYMQ-UHFFFAOYSA-N
XLogP4.98
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide
CID 68953647
4-(4-chlorophenyl)sulfonyl-N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]piperazine-1-carboxamide
CID 69155111
N-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 17299399
1-(4-chlorophenyl)sulfonyl-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 68950856
[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587
N-[2-[(1-cyclopropylpropan-2-ylamino)methyl]phenyl]acetamide
CID 66418079
1-(1-cyclohexylpropan-2-yl)-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]urea
CID 68950031
2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine
CID 87633952
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea
CID 87633689
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6467053
N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 23767591
N-[(E)-2-cyclopentylethenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108911979

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (CID 68948948) is N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3CNC(C)CC3CCCCC3)CC2)cc1.
What is the InChIKey of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is GSOOWASDLQCYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-22-12-14-26(15-13-22)36(34,35)32-18-16-31(17-19-32)28(33)30-27-11-7-6-10-25(27)21-29-23(2)20-24-8-4-3-5-9-24/h6-7,10-15,23-24,29H,3-5,8-9,16-21H2,1-2H3,(H,30,33).
What are the key properties of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 512.72 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 68948948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).