(3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine

C14H21NO4S2 — CID 20897728

IUPAC(3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine
SMILESCCC(C)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-3-11(2)15-13-9-20(16,17)10-14(13)21(18,19)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3/t11?,13-,14-/m0/s1
InChIKeyMXWKTQROAYRTIM-VNXPTHQBSA-N
MW331.46 g/mol
LogP1.01
Rot. Bonds5

About (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine

(3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine (PubChem CID 20897728) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine
PubChem CID20897728
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name(3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine
SMILESCCC(C)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-3-11(2)15-13-9-20(16,17)10-14(13)21(18,19)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3/t11?,13-,14-/m0/s1
InChIKeyMXWKTQROAYRTIM-VNXPTHQBSA-N
XLogP1.01
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine (CID 20897728) is (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine is CCC(C)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine?
The InChIKey is MXWKTQROAYRTIM-VNXPTHQBSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-3-11(2)15-13-9-20(16,17)10-14(13)21(18,19)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3/t11?,13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine has a molecular weight of 331.46 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(benzenesulfonyl)-N-butan-2-yl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).