(3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine

C16H23NO4S2 — CID 20897732

IUPAC(3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CCCCC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23NO4S2/c18-22(19)11-15(17-13-7-3-1-4-8-13)16(12-22)23(20,21)14-9-5-2-6-10-14/h2,5-6,9-10,13,15-17H,1,3-4,7-8,11-12H2/t15-,16-/m0/s1
InChIKeyIHGSMRWNEYPNGB-HOTGVXAUSA-N
MW357.50 g/mol
LogP1.55
Rot. Bonds4

About (3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine

(3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine (PubChem CID 20897732) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine
PubChem CID20897732
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Name(3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CCCCC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23NO4S2/c18-22(19)11-15(17-13-7-3-1-4-8-13)16(12-22)23(20,21)14-9-5-2-6-10-14/h2,5-6,9-10,13,15-17H,1,3-4,7-8,11-12H2/t15-,16-/m0/s1
InChIKeyIHGSMRWNEYPNGB-HOTGVXAUSA-N
XLogP1.55
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.55
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-cyclohexyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine (CID 20897732) is (3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine is O=S1(=O)C[C@H](NC2CCCCC2)[C@@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine?
The InChIKey is IHGSMRWNEYPNGB-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H23NO4S2/c18-22(19)11-15(17-13-7-3-1-4-8-13)16(12-22)23(20,21)14-9-5-2-6-10-14/h2,5-6,9-10,13,15-17H,1,3-4,7-8,11-12H2/t15-,16-/m0/s1.
What are the key properties of (3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(benzenesulfonyl)-N-cyclohexyl-1,1-dioxothiolan-3-amine has a molecular weight of 357.50 g/mol, XLogP of 1.55, 4 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-cyclohexyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).