(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

C14H19Cl2NO4S2 — CID 171356173

IUPAC(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO4S2/c1-9(2)6-17-13-7-22(18,19)8-14(13)23(20,21)10-3-4-11(15)12(16)5-10/h3-5,9,13-14,17H,6-8H2,1-2H3/t13-,14-/m0/s1
InChIKeyWAOSPOIMDYAWJV-KBPBESRZSA-N
MW400.35 g/mol
LogP2.18
Rot. Bonds5

About (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 171356173) has the molecular formula C14H19Cl2NO4S2 and a molecular weight of 400.35 g/mol. Its IUPAC name is (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID171356173
Molecular FormulaC14H19Cl2NO4S2
Molecular Weight400.35 g/mol
Exact Mass399.01
IUPAC Name(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO4S2/c1-9(2)6-17-13-7-22(18,19)8-14(13)23(20,21)10-3-4-11(15)12(16)5-10/h3-5,9,13-14,17H,6-8H2,1-2H3/t13-,14-/m0/s1
InChIKeyWAOSPOIMDYAWJV-KBPBESRZSA-N
XLogP2.18
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (CID 171356173) is (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is CC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is WAOSPOIMDYAWJV-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19Cl2NO4S2/c1-9(2)6-17-13-7-22(18,19)8-14(13)23(20,21)10-3-4-11(15)12(16)5-10/h3-5,9,13-14,17H,6-8H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 400.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 171356173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).