(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide

C19H20BrN3O4S — CID 26684004

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
SMILESCc1nc2cc(NC(=O)C(NS(=O)(=O)c3ccc(Br)cc3)C(C)C)ccc2o1
InChIInChI=1S/C19H20BrN3O4S/c1-11(2)18(23-28(25,26)15-7-4-13(20)5-8-15)19(24)22-14-6-9-17-16(10-14)21-12(3)27-17/h4-11,18,23H,1-3H3,(H,22,24)
InChIKeyOGUDBCDPOVIXEX-UHFFFAOYSA-N
MW466.36 g/mol
LogP3.84
Rot. Bonds6

About (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide (PubChem CID 26684004) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
PubChem CID26684004
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
SMILESCc1nc2cc(NC(=O)C(NS(=O)(=O)c3ccc(Br)cc3)C(C)C)ccc2o1
InChIInChI=1S/C19H20BrN3O4S/c1-11(2)18(23-28(25,26)15-7-4-13(20)5-8-15)19(24)22-14-6-9-17-16(10-14)21-12(3)27-17/h4-11,18,23H,1-3H3,(H,22,24)
InChIKeyOGUDBCDPOVIXEX-UHFFFAOYSA-N
XLogP3.84
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide with MolForge

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Related Compounds

(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 24576018
N-(2-methyl-1,3-benzoxazol-5-yl)-4-(propan-2-ylsulfamoyl)benzamide
CID 34303904
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
(2R)-2-(4-bromophenoxy)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 25474142
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
CID 120502568
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 25342725
(2S,3S)-2-(carbamoylamino)-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide
CID 39951551
4-acetyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 9240650
1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
CID 24612048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide (CID 26684004) is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide is Cc1nc2cc(NC(=O)C(NS(=O)(=O)c3ccc(Br)cc3)C(C)C)ccc2o1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide?
The InChIKey is OGUDBCDPOVIXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-11(2)18(23-28(25,26)15-7-4-13(20)5-8-15)19(24)22-14-6-9-17-16(10-14)21-12(3)27-17/h4-11,18,23H,1-3H3,(H,22,24).
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide?
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide has a molecular weight of 466.36 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide is sourced from PubChem (CID 26684004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).