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

C16H24FNO4S2 — CID 20898017

IUPAC(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCC(C)C)ccc1F
InChIInChI=1S/C16H24FNO4S2/c1-11(2)6-7-18-15-9-23(19,20)10-16(15)24(21,22)13-4-5-14(17)12(3)8-13/h4-5,8,11,15-16,18H,6-7,9-10H2,1-3H3/t15-,16-/m0/s1
InChIKeyRQEBFBOVZFPEOJ-HOTGVXAUSA-N
MW377.50 g/mol
LogP1.71
Rot. Bonds6

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

(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine (PubChem CID 20898017) has the molecular formula C16H24FNO4S2 and a molecular weight of 377.50 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
PubChem CID20898017
Molecular FormulaC16H24FNO4S2
Molecular Weight377.50 g/mol
Exact Mass377.11
IUPAC Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCC(C)C)ccc1F
InChIInChI=1S/C16H24FNO4S2/c1-11(2)6-7-18-15-9-23(19,20)10-16(15)24(21,22)13-4-5-14(17)12(3)8-13/h4-5,8,11,15-16,18H,6-7,9-10H2,1-3H3/t15-,16-/m0/s1
InChIKeyRQEBFBOVZFPEOJ-HOTGVXAUSA-N
XLogP1.71
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine
CID 20898018
(3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124655508
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647866
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 39774896
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 124655517
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 20897793
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655638
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775364
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
CID 21006172
(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655048

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine (CID 20898017) is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCC(C)C)ccc1F.
What is the InChIKey of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
The InChIKey is RQEBFBOVZFPEOJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H24FNO4S2/c1-11(2)6-7-18-15-9-23(19,20)10-16(15)24(21,22)13-4-5-14(17)12(3)8-13/h4-5,8,11,15-16,18H,6-7,9-10H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine has a molecular weight of 377.50 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20898017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).