(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide

C21H34BrN3O3S — CID 55940674

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide
SMILESCC1CCCN(CCCCNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1
InChIInChI=1S/C21H34BrN3O3S/c1-16(2)20(24-29(27,28)19-10-8-18(22)9-11-19)21(26)23-12-4-5-13-25-14-6-7-17(3)15-25/h8-11,16-17,20,24H,4-7,12-15H2,1-3H3,(H,23,26)/t17?,20-/m0/s1
InChIKeyBSFFNWNFPJFDQY-OZBJMMHXSA-N
MW488.49 g/mol
LogP3.38
Rot. Bonds10

About (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide (PubChem CID 55940674) has the molecular formula C21H34BrN3O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide
PubChem CID55940674
Molecular FormulaC21H34BrN3O3S
Molecular Weight488.49 g/mol
Exact Mass487.15
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide
SMILESCC1CCCN(CCCCNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1
InChIInChI=1S/C21H34BrN3O3S/c1-16(2)20(24-29(27,28)19-10-8-18(22)9-11-19)21(26)23-12-4-5-13-25-14-6-7-17(3)15-25/h8-11,16-17,20,24H,4-7,12-15H2,1-3H3,(H,23,26)/t17?,20-/m0/s1
InChIKeyBSFFNWNFPJFDQY-OZBJMMHXSA-N
XLogP3.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
CID 46482120
3-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-2-[(2-phenoxyacetyl)amino]butanamide
CID 86990783
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119499904
2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 100701582
4-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061336
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 55735264
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
CID 60618353
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]butanamide
CID 39484110
5-(cyclopropylsulfamoyl)-2-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 51948398
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
CID 9166071
(2S)-2-amino-4-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]pentanamide
CID 119852727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide (CID 55940674) is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide is CC1CCCN(CCCCNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide?
The InChIKey is BSFFNWNFPJFDQY-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H34BrN3O3S/c1-16(2)20(24-29(27,28)19-10-8-18(22)9-11-19)21(26)23-12-4-5-13-25-14-6-7-17(3)15-25/h8-11,16-17,20,24H,4-7,12-15H2,1-3H3,(H,23,26)/t17?,20-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide?
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide has a molecular weight of 488.49 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide is sourced from PubChem (CID 55940674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).