(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide

C18H27BrN2O4S — CID 96537550

IUPAC(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide
SMILESCCCNC(=O)CN(CCC)C(=O)[C@@H](C)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H27BrN2O4S/c1-4-10-20-17(22)12-21(11-5-2)18(23)14(3)13-26(24,25)16-8-6-15(19)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeySBQPZINXZICEES-AWEZNQCLSA-N
MW447.40 g/mol
LogP2.62
Rot. Bonds10

About (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide

(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide (PubChem CID 96537550) has the molecular formula C18H27BrN2O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide
PubChem CID96537550
Molecular FormulaC18H27BrN2O4S
Molecular Weight447.40 g/mol
Exact Mass446.09
IUPAC Name(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide
SMILESCCCNC(=O)CN(CCC)C(=O)[C@@H](C)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H27BrN2O4S/c1-4-10-20-17(22)12-21(11-5-2)18(23)14(3)13-26(24,25)16-8-6-15(19)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeySBQPZINXZICEES-AWEZNQCLSA-N
XLogP2.62
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
(2R)-2-amino-N-[2-oxo-2-(propylamino)ethyl]-2-phenyl-N-propylacetamide
CID 61163404
2-[(4-bromophenyl)sulfonylamino]-N,N-dipropylpropanamide
CID 50740584
5-bromo-N-[2-oxo-2-(propylamino)ethyl]-N-propylpyridine-2-carboxamide
CID 62955102
3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-(methylamino)propyl]propanamide
CID 120830071
3-amino-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-3-phenyl-N-propylpropanamide
CID 119741246
4-[methoxy(methyl)sulfamoyl]-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 55892850
2-[(4-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 4312518
2-(2,4-dichlorophenoxy)-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide
CID 60535069
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509
2-[(2-bromoacetyl)-propylamino]-N-propylacetamide
CID 63679327
6-bromo-N-[2-oxo-2-(propylamino)ethyl]-N-propylpyridine-2-carboxamide
CID 103874286

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide?
The IUPAC name of (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide (CID 96537550) is (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide.
What is the SMILES notation for (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide?
The canonical SMILES for (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide is CCCNC(=O)CN(CCC)C(=O)[C@@H](C)CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide?
The InChIKey is SBQPZINXZICEES-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27BrN2O4S/c1-4-10-20-17(22)12-21(11-5-2)18(23)14(3)13-26(24,25)16-8-6-15(19)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,22)/t14-/m0/s1.
What are the key properties of (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide?
(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide has a molecular weight of 447.40 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide is sourced from PubChem (CID 96537550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).