(3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C16H25NO4S2 — CID 20897852

IUPAC(3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCC(C)C)cc1
InChIInChI=1S/C16H25NO4S2/c1-12(2)8-9-17-15-10-22(18,19)11-16(15)23(20,21)14-6-4-13(3)5-7-14/h4-7,12,15-17H,8-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyUPSOXDPTIIXTHT-HOTGVXAUSA-N
MW359.51 g/mol
LogP1.57
Rot. Bonds6

About (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897852) has the molecular formula C16H25NO4S2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897852
Molecular FormulaC16H25NO4S2
Molecular Weight359.51 g/mol
Exact Mass359.12
IUPAC Name(3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCC(C)C)cc1
InChIInChI=1S/C16H25NO4S2/c1-12(2)8-9-17-15-10-22(18,19)11-16(15)23(20,21)14-6-4-13(3)5-7-14/h4-7,12,15-17H,8-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyUPSOXDPTIIXTHT-HOTGVXAUSA-N
XLogP1.57
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897852) is (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCC(C)C)cc1.
What is the InChIKey of (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is UPSOXDPTIIXTHT-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H25NO4S2/c1-12(2)8-9-17-15-10-22(18,19)11-16(15)23(20,21)14-6-4-13(3)5-7-14/h4-7,12,15-17H,8-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 359.51 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).