4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide

C21H24ClN3O3S — CID 41200236

IUPAC4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide
SMILESO=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O3S/c22-18-10-8-17(9-11-18)20(16-6-7-16)23-21(26)24-12-14-25(15-13-24)29(27,28)19-4-2-1-3-5-19/h1-5,8-11,16,20H,6-7,12-15H2,(H,23,26)/t20-/m0/s1
InChIKeyMHGDZUSNDZGFRK-FQEVSTJZSA-N
MW433.96 g/mol
LogP3.51
Rot. Bonds5

About 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide

4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide (PubChem CID 41200236) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide
PubChem CID41200236
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide
SMILESO=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O3S/c22-18-10-8-17(9-11-18)20(16-6-7-16)23-21(26)24-12-14-25(15-13-24)29(27,28)19-4-2-1-3-5-19/h1-5,8-11,16,20H,6-7,12-15H2,(H,23,26)/t20-/m0/s1
InChIKeyMHGDZUSNDZGFRK-FQEVSTJZSA-N
XLogP3.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 42934750
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 42934746
N-[(S)-cyclopropyl(phenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 41256126
4-(3-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]piperazine-1-carboxamide
CID 41256143
4-(4-chlorophenyl)sulfonyl-N-(1-phenylethyl)piperazine-1-carboxamide
CID 46673692
N-[(4-chlorophenyl)-cyclopropylmethyl]benzamide
CID 17494418
N-[2-[1-(benzenesulfonyl)piperidin-4-yl]-1-phenylethyl]-4-chlorobenzamide
CID 137373352
N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(4-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 45353380
4-(benzenesulfonyl)-N-[(E)-2-(4-chlorophenyl)ethenyl]piperazine-1-carboxamide
CID 108908640
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
1-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122000934
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide (CID 41200236) is 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide is O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide?
The InChIKey is MHGDZUSNDZGFRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c22-18-10-8-17(9-11-18)20(16-6-7-16)23-21(26)24-12-14-25(15-13-24)29(27,28)19-4-2-1-3-5-19/h1-5,8-11,16,20H,6-7,12-15H2,(H,23,26)/t20-/m0/s1.
What are the key properties of 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide has a molecular weight of 433.96 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]piperazine-1-carboxamide is sourced from PubChem (CID 41200236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).