4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide

C21H26BrN3O3S — CID 27534090

IUPAC4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H26BrN3O3S/c1-17(10-11-18-6-3-2-4-7-18)23-21(26)24-12-14-25(15-13-24)29(27,28)20-9-5-8-19(22)16-20/h2-9,16-17H,10-15H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyPDSNCEIUMFWXEJ-KRWDZBQOSA-N
MW480.43 g/mol
LogP3.49
Rot. Bonds6

About 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide

4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide (PubChem CID 27534090) has the molecular formula C21H26BrN3O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide
PubChem CID27534090
Molecular FormulaC21H26BrN3O3S
Molecular Weight480.43 g/mol
Exact Mass479.09
IUPAC Name4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H26BrN3O3S/c1-17(10-11-18-6-3-2-4-7-18)23-21(26)24-12-14-25(15-13-24)29(27,28)20-9-5-8-19(22)16-20/h2-9,16-17H,10-15H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyPDSNCEIUMFWXEJ-KRWDZBQOSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 46486034
4-(2-chlorophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]piperazine-1-carboxamide
CID 25490786
4-(3-bromophenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534495
4-(3-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]piperazine-1-carboxamide
CID 41256143
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8899881
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylpropanamide
CID 60516391
2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 99968948
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24635421
1-benzylsulfonyl-4-(3-bromophenyl)sulfonylpiperazine
CID 26947059
4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 27868289
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide (CID 27534090) is 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide?
The InChIKey is PDSNCEIUMFWXEJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26BrN3O3S/c1-17(10-11-18-6-3-2-4-7-18)23-21(26)24-12-14-25(15-13-24)29(27,28)20-9-5-8-19(22)16-20/h2-9,16-17H,10-15H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide?
4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide has a molecular weight of 480.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 27534090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).