N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide

C30H41N5O4S — CID 42679055

IUPACN-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)NC4CCCCC4)CC3)c(C(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C30H41N5O4S/c1-23-10-13-26(14-11-23)40(38,39)32-25-12-15-28(27(22-25)29(36)34-16-6-3-7-17-34)33-18-20-35(21-19-33)30(37)31-24-8-4-2-5-9-24/h10-15,22,24,32H,2-9,16-21H2,1H3,(H,31,37)
InChIKeyIESJCPHQUVBLDC-UHFFFAOYSA-N
MW567.76 g/mol
LogP4.59
Rot. Bonds6

About N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide

N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide (PubChem CID 42679055) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
PubChem CID42679055
Molecular FormulaC30H41N5O4S
Molecular Weight567.76 g/mol
Exact Mass567.29
IUPAC NameN-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)NC4CCCCC4)CC3)c(C(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C30H41N5O4S/c1-23-10-13-26(14-11-23)40(38,39)32-25-12-15-28(27(22-25)29(36)34-16-6-3-7-17-34)33-18-20-35(21-19-33)30(37)31-24-8-4-2-5-9-24/h10-15,22,24,32H,2-9,16-21H2,1H3,(H,31,37)
InChIKeyIESJCPHQUVBLDC-UHFFFAOYSA-N
XLogP4.59
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.76
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(cyclopentanecarbonylamino)-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678889
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42678923
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42678926
N-cyclohexyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxamide
CID 55558241
N-cycloheptyl-1-[4-[(4-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 46384573
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]ethanesulfonamide
CID 42751719
N-cyclooctyl-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide
CID 20968018
N-cyclopentyl-4-(2,4-dimethylbenzoyl)piperazine-1-carboxamide
CID 110812326
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
CID 78833850
N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 42679043
4-[4-[(4-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678890

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide (CID 42679055) is N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)NC4CCCCC4)CC3)c(C(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The InChIKey is IESJCPHQUVBLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4S/c1-23-10-13-26(14-11-23)40(38,39)32-25-12-15-28(27(22-25)29(36)34-16-6-3-7-17-34)33-18-20-35(21-19-33)30(37)31-24-8-4-2-5-9-24/h10-15,22,24,32H,2-9,16-21H2,1H3,(H,31,37).
What are the key properties of N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide has a molecular weight of 567.76 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42679055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).