(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C16H22FNO4S2 — CID 39775030

IUPAC(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NC1CCCC1
InChIInChI=1S/C16H22FNO4S2/c1-11-8-12(17)6-7-15(11)24(21,22)16-10-23(19,20)9-14(16)18-13-4-2-3-5-13/h6-8,13-14,16,18H,2-5,9-10H2,1H3/t14-,16-/m0/s1
InChIKeyVMWKMNZVMDIBLR-HOCLYGCPSA-N
MW375.49 g/mol
LogP1.61
Rot. Bonds4

About (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775030) has the molecular formula C16H22FNO4S2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775030
Molecular FormulaC16H22FNO4S2
Molecular Weight375.49 g/mol
Exact Mass375.10
IUPAC Name(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NC1CCCC1
InChIInChI=1S/C16H22FNO4S2/c1-11-8-12(17)6-7-15(11)24(21,22)16-10-23(19,20)9-14(16)18-13-4-2-3-5-13/h6-8,13-14,16,18H,2-5,9-10H2,1H3/t14-,16-/m0/s1
InChIKeyVMWKMNZVMDIBLR-HOCLYGCPSA-N
XLogP1.61
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775030) is (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is Cc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NC1CCCC1.
What is the InChIKey of (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is VMWKMNZVMDIBLR-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H22FNO4S2/c1-11-8-12(17)6-7-15(11)24(21,22)16-10-23(19,20)9-14(16)18-13-4-2-3-5-13/h6-8,13-14,16,18H,2-5,9-10H2,1H3/t14-,16-/m0/s1.
What are the key properties of (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 375.49 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).