(2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide

C20H28ClN3O4S — CID 169423206

IUPAC(2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H28ClN3O4S/c1-15-7-9-17(10-8-15)29(27,28)24-12-11-23(19(25)13-21)14-18(24)20(26)22-16-5-3-2-4-6-16/h7-10,16,18H,2-6,11-14H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyULTLAPONRHTGOB-SFHVURJKSA-N
MW441.98 g/mol
LogP1.88
Rot. Bonds5

About (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide

(2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide (PubChem CID 169423206) has the molecular formula C20H28ClN3O4S and a molecular weight of 441.98 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
PubChem CID169423206
Molecular FormulaC20H28ClN3O4S
Molecular Weight441.98 g/mol
Exact Mass441.15
IUPAC Name(2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H28ClN3O4S/c1-15-7-9-17(10-8-15)29(27,28)24-12-11-23(19(25)13-21)14-18(24)20(26)22-16-5-3-2-4-6-16/h7-10,16,18H,2-6,11-14H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyULTLAPONRHTGOB-SFHVURJKSA-N
XLogP1.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)sulfonyl-N-cycloheptylpyrrolidine-2-carboxamide
CID 24617140
(2S)-1-(4-chlorophenyl)sulfonyl-N-cyclopropylpiperidine-2-carboxamide
CID 92887706
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
1-(benzenesulfonyl)-N-cyclopentylpiperidine-2-carboxamide
CID 51159553
(2R)-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46105668
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614916
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
N-cyclopropyl-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46596105
N'-cyclopentyl-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286154
(2R)-N'-[2-(4-methylphenoxy)acetyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carbohydrazide
CID 51571149

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide (CID 169423206) is (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide?
The InChIKey is ULTLAPONRHTGOB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28ClN3O4S/c1-15-7-9-17(10-8-15)29(27,28)24-12-11-23(19(25)13-21)14-18(24)20(26)22-16-5-3-2-4-6-16/h7-10,16,18H,2-6,11-14H2,1H3,(H,22,26)/t18-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide?
(2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide has a molecular weight of 441.98 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).