(3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine

C17H24FNO4S2 — CID 20897912

IUPAC(3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CCCCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO4S2/c18-13-7-9-15(10-8-13)25(22,23)17-12-24(20,21)11-16(17)19-14-5-3-1-2-4-6-14/h7-10,14,16-17,19H,1-6,11-12H2/t16-,17-/m0/s1
InChIKeyJSUOTMPMGSEQCW-IRXDYDNUSA-N
MW389.51 g/mol
LogP2.08
Rot. Bonds4

About (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897912) has the molecular formula C17H24FNO4S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897912
Molecular FormulaC17H24FNO4S2
Molecular Weight389.51 g/mol
Exact Mass389.11
IUPAC Name(3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CCCCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO4S2/c18-13-7-9-15(10-8-13)25(22,23)17-12-24(20,21)11-16(17)19-14-5-3-1-2-4-6-14/h7-10,14,16-17,19H,1-6,11-12H2/t16-,17-/m0/s1
InChIKeyJSUOTMPMGSEQCW-IRXDYDNUSA-N
XLogP2.08
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897912) is (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is O=S1(=O)C[C@H](NC2CCCCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is JSUOTMPMGSEQCW-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H24FNO4S2/c18-13-7-9-15(10-8-13)25(22,23)17-12-24(20,21)11-16(17)19-14-5-3-1-2-4-6-14/h7-10,14,16-17,19H,1-6,11-12H2/t16-,17-/m0/s1.
What are the key properties of (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 389.51 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cycloheptyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).