(2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide

C21H26ClN3O4S — CID 10238477

IUPAC(2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
SMILESCC(=O)Nc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O4S/c1-14(2)12-20(21(23)27)25(30(28,29)19-10-6-17(22)7-11-19)13-16-4-8-18(9-5-16)24-15(3)26/h4-11,14,20H,12-13H2,1-3H3,(H2,23,27)(H,24,26)/t20-/m1/s1
InChIKeyBUHOTJOJLVWTST-HXUWFJFHSA-N
MW451.98 g/mol
LogP3.39
Rot. Bonds9

About (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide

(2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide (PubChem CID 10238477) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
PubChem CID10238477
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name(2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
SMILESCC(=O)Nc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O4S/c1-14(2)12-20(21(23)27)25(30(28,29)19-10-6-17(22)7-11-19)13-16-4-8-18(9-5-16)24-15(3)26/h4-11,14,20H,12-13H2,1-3H3,(H2,23,27)(H,24,26)/t20-/m1/s1
InChIKeyBUHOTJOJLVWTST-HXUWFJFHSA-N
XLogP3.39
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(2-oxopropyl)phenyl]methyl]amino]-4-methylpentanamide
CID 58245604
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[[[3-(dimethylamino)-2-oxopropyl]amino]methyl]phenyl]methyl]amino]-4-methylpentanamide
CID 67197068
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid
CID 154081171
(2R)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-4-methylpentanamide
CID 86765168
(2R)-2-[4-bromohexyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
CID 67195389
(2R)-2-[(4-chlorophenyl)sulfonyl-[[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-4-methylpentanamide
CID 10289591
N-[4-[(4-methylphenyl)-[(4-methylphenyl)methyl]sulfamoyl]phenyl]acetamide
CID 46022239
N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17311776
N-(4-acetamidophenyl)-2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247535
N-[4-[benzyl-[1-(2,2,3,3-tetramethylcyclopropyl)ethyl]sulfamoyl]phenyl]acetamide
CID 4676648
2-[benzenesulfonyl(benzyl)amino]-N-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide
CID 171152532
2-(N-(4-acetamidophenyl)sulfonyl-4-ethylanilino)acetamide
CID 50889396

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide (CID 10238477) is (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide is CC(=O)Nc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The InChIKey is BUHOTJOJLVWTST-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-14(2)12-20(21(23)27)25(30(28,29)19-10-6-17(22)7-11-19)13-16-4-8-18(9-5-16)24-15(3)26/h4-11,14,20H,12-13H2,1-3H3,(H2,23,27)(H,24,26)/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
(2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide has a molecular weight of 451.98 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 10238477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).