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

C18H26FNO4S2 — CID 124655508

IUPAC(3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NC2CCCCCC2)ccc1F
InChIInChI=1S/C18H26FNO4S2/c1-13-10-15(8-9-16(13)19)26(23,24)18-12-25(21,22)11-17(18)20-14-6-4-2-3-5-7-14/h8-10,14,17-18,20H,2-7,11-12H2,1H3/t17-,18-/m1/s1
InChIKeyXKTZDEYRQBGSAH-QZTJIDSGSA-N
MW403.54 g/mol
LogP2.39
Rot. Bonds4

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

(3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 124655508) has the molecular formula C18H26FNO4S2 and a molecular weight of 403.54 g/mol. Its IUPAC name is (3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID124655508
Molecular FormulaC18H26FNO4S2
Molecular Weight403.54 g/mol
Exact Mass403.13
IUPAC Name(3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NC2CCCCCC2)ccc1F
InChIInChI=1S/C18H26FNO4S2/c1-13-10-15(8-9-16(13)19)26(23,24)18-12-25(21,22)11-17(18)20-14-6-4-2-3-5-7-14/h8-10,14,17-18,20H,2-7,11-12H2,1H3/t17-,18-/m1/s1
InChIKeyXKTZDEYRQBGSAH-QZTJIDSGSA-N
XLogP2.39
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124655054
(3S,4R)-4-(4-chlorophenyl)sulfonyl-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 20898028
(3S,4R)-N-cyclopentyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897862
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
CID 39774882
(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775030
(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 39774538
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine
CID 39775265
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine
CID 20898018
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 20898017
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
CID 21006172
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 20897972
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006207

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 124655508) is (3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is Cc1cc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NC2CCCCCC2)ccc1F.
What is the InChIKey of (3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is XKTZDEYRQBGSAH-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H26FNO4S2/c1-13-10-15(8-9-16(13)19)26(23,24)18-12-25(21,22)11-17(18)20-14-6-4-2-3-5-7-14/h8-10,14,17-18,20H,2-7,11-12H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 403.54 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124655508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).