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

C20H24Cl2N2O3S — CID 71462263

IUPAC(2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(Cc1ccc(CCl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24Cl2N2O3S/c1-14(2)11-19(20(23)25)24(13-16-5-3-15(12-21)4-6-16)28(26,27)18-9-7-17(22)8-10-18/h3-10,14,19H,11-13H2,1-2H3,(H2,23,25)/t19-/m1/s1
InChIKeyFYFNXWDYJNYCTI-LJQANCHMSA-N
MW443.40 g/mol
LogP4.17
Rot. Bonds9

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

(2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide (PubChem CID 71462263) has the molecular formula C20H24Cl2N2O3S and a molecular weight of 443.40 g/mol. Its IUPAC name is (2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
PubChem CID71462263
Molecular FormulaC20H24Cl2N2O3S
Molecular Weight443.40 g/mol
Exact Mass442.09
IUPAC Name(2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(Cc1ccc(CCl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24Cl2N2O3S/c1-14(2)11-19(20(23)25)24(13-16-5-3-15(12-21)4-6-16)28(26,27)18-9-7-17(22)8-10-18/h3-10,14,19H,11-13H2,1-2H3,(H2,23,25)/t19-/m1/s1
InChIKeyFYFNXWDYJNYCTI-LJQANCHMSA-N
XLogP4.17
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[N-(4-Chlorobenzenesulfonyl)-N-(4-dimethylaminobenzyl)amino]-4-methylpentanoic acid amide
CID 59432818
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-4-methylpentanamide
CID 67199793
hydroxamate deriv. B9
CID 23645795
hydroxamate deriv. B13
CID 23645799
(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-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
CID 71456883
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3,5-difluorophenyl)methyl]amino]-4-methylpentanamide
CID 71456884

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide (CID 71462263) is (2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide is CC(C)C[C@H](C(N)=O)N(Cc1ccc(CCl)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The InChIKey is FYFNXWDYJNYCTI-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3S/c1-14(2)11-19(20(23)25)24(13-16-5-3-15(12-21)4-6-16)28(26,27)18-9-7-17(22)8-10-18/h3-10,14,19H,11-13H2,1-2H3,(H2,23,25)/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
(2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide has a molecular weight of 443.40 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 71462263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).