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

C23H31ClN2O3S — CID 71456883

IUPAC(2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN2O3S/c1-16(2)14-21(22(25)27)26(30(28,29)20-12-10-19(24)11-13-20)15-17-6-8-18(9-7-17)23(3,4)5/h6-13,16,21H,14-15H2,1-5H3,(H2,25,27)/t21-/m1/s1
InChIKeyMDMPXZZYKRJRDA-OAQYLSRUSA-N
MW451.03 g/mol
LogP4.73
Rot. Bonds8

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

(2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide (PubChem CID 71456883) has the molecular formula C23H31ClN2O3S and a molecular weight of 451.03 g/mol. Its IUPAC name is (2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
PubChem CID71456883
Molecular FormulaC23H31ClN2O3S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC Name(2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN2O3S/c1-16(2)14-21(22(25)27)26(30(28,29)20-12-10-19(24)11-13-20)15-17-6-8-18(9-7-17)23(3,4)5/h6-13,16,21H,14-15H2,1-5H3,(H2,25,27)/t21-/m1/s1
InChIKeyMDMPXZZYKRJRDA-OAQYLSRUSA-N
XLogP4.73
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-4-methylpentanamide
CID 67199793
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-cyclopropylpropanamide
CID 71449733
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3,4-difluorophenyl)methyl]amino]-4-methylpentanamide
CID 71453379
(2R)-2-[(4-chlorophenyl)sulfonyl-(cyclohexylmethyl)amino]-4-methylpentanamide
CID 71455079
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-4-methylpentanamide
CID 71455080
(2R)-2-[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]-4-methylpentanamide
CID 71456880
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]-4-methylpentanamide
CID 71456882
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3,5-difluorophenyl)methyl]amino]-4-methylpentanamide
CID 71456884
(2R)-2-[benzyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
CID 71458731
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]hexanamide
CID 71458732
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-methylpentanamide
CID 71460557
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide
CID 71460559

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide (CID 71456883) is (2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide is CC(C)C[C@H](C(N)=O)N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The InChIKey is MDMPXZZYKRJRDA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31ClN2O3S/c1-16(2)14-21(22(25)27)26(30(28,29)20-12-10-19(24)11-13-20)15-17-6-8-18(9-7-17)23(3,4)5/h6-13,16,21H,14-15H2,1-5H3,(H2,25,27)/t21-/m1/s1.
What are the key properties of (2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
(2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide has a molecular weight of 451.03 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 71456883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).