2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride

C14H23BrClN3O3S — CID 119499904

IUPAC2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
SMILESCNCCNC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)C.Cl
InChIInChI=1S/C14H22BrN3O3S.ClH/c1-10(2)13(14(19)17-9-8-16-3)18-22(20,21)12-6-4-11(15)5-7-12;/h4-7,10,13,16,18H,8-9H2,1-3H3,(H,17,19);1H
InChIKeyJJGYKADAEGHCJB-UHFFFAOYSA-N
MW428.78 g/mol
LogP1.51
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride

2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride (PubChem CID 119499904) has the molecular formula C14H23BrClN3O3S and a molecular weight of 428.78 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
PubChem CID119499904
Molecular FormulaC14H23BrClN3O3S
Molecular Weight428.78 g/mol
Exact Mass427.03
IUPAC Name2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
SMILESCNCCNC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)C.Cl
InChIInChI=1S/C14H22BrN3O3S.ClH/c1-10(2)13(14(19)17-9-8-16-3)18-22(20,21)12-6-4-11(15)5-7-12;/h4-7,10,13,16,18H,8-9H2,1-3H3,(H,17,19);1H
InChIKeyJJGYKADAEGHCJB-UHFFFAOYSA-N
XLogP1.51
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.78
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
CID 60618353
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 27770091
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 42907952
(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
CID 46482120
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
CID 9166071
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119508078
2-[(4-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 4312518
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide
CID 27760935
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide
CID 55940674
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 41330953

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride (CID 119499904) is 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride is CNCCNC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)C.Cl.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride?
The InChIKey is JJGYKADAEGHCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O3S.ClH/c1-10(2)13(14(19)17-9-8-16-3)18-22(20,21)12-6-4-11(15)5-7-12;/h4-7,10,13,16,18H,8-9H2,1-3H3,(H,17,19);1H.
What are the key properties of 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride?
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride has a molecular weight of 428.78 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119499904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).