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

C18H29ClN2O3S2 — CID 71460556

IUPAC(2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(CCSC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H29ClN2O3S2/c1-13(2)12-16(17(20)22)21(10-11-25-18(3,4)5)26(23,24)15-8-6-14(19)7-9-15/h6-9,13,16H,10-12H2,1-5H3,(H2,20,22)/t16-/m1/s1
InChIKeyCSECOISREARDJV-MRXNPFEDSA-N
MW421.03 g/mol
LogP3.76
Rot. Bonds9

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

(2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide (PubChem CID 71460556) has the molecular formula C18H29ClN2O3S2 and a molecular weight of 421.03 g/mol. Its IUPAC name is (2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
PubChem CID71460556
Molecular FormulaC18H29ClN2O3S2
Molecular Weight421.03 g/mol
Exact Mass420.13
IUPAC Name(2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(CCSC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H29ClN2O3S2/c1-13(2)12-16(17(20)22)21(10-11-25-18(3,4)5)26(23,24)15-8-6-14(19)7-9-15/h6-9,13,16H,10-12H2,1-5H3,(H2,20,22)/t16-/m1/s1
InChIKeyCSECOISREARDJV-MRXNPFEDSA-N
XLogP3.76
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.03
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide (CID 71460556) is (2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide is CC(C)C[C@H](C(N)=O)N(CCSC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
The InChIKey is CSECOISREARDJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29ClN2O3S2/c1-13(2)12-16(17(20)22)21(10-11-25-18(3,4)5)26(23,24)15-8-6-14(19)7-9-15/h6-9,13,16H,10-12H2,1-5H3,(H2,20,22)/t16-/m1/s1.
What are the key properties of (2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide?
(2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide has a molecular weight of 421.03 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-tert-butylsulfanylethyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 71460556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).