4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide

C18H20BrN3O3S — CID 60601958

IUPAC4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20BrN3O3S/c19-16-6-4-5-15(13-16)14-20-18(23)21-9-11-22(12-10-21)26(24,25)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23)
InChIKeyLLNXSJYIPSPGKX-UHFFFAOYSA-N
MW438.35 g/mol
LogP2.67
Rot. Bonds4

About 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide

4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide (PubChem CID 60601958) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
PubChem CID60601958
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20BrN3O3S/c19-16-6-4-5-15(13-16)14-20-18(23)21-9-11-22(12-10-21)26(24,25)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23)
InChIKeyLLNXSJYIPSPGKX-UHFFFAOYSA-N
XLogP2.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
CID 108899617
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
4-(3-bromophenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534495
N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517979
N-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108898628
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide
CID 27534090
N-[(3-bromophenyl)methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55595326
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide (CID 60601958) is 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is LLNXSJYIPSPGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c19-16-6-4-5-15(13-16)14-20-18(23)21-9-11-22(12-10-21)26(24,25)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23).
What are the key properties of 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 438.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 60601958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).