(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

C15H20FNO5S2 — CID 20897868

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESO=S1(=O)C[C@H](NCC2CCCO2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO5S2/c16-11-3-5-13(6-4-11)24(20,21)15-10-23(18,19)9-14(15)17-8-12-2-1-7-22-12/h3-6,12,14-15,17H,1-2,7-10H2/t12?,14-,15-/m0/s1
InChIKeyIBEWCGKIZFNFMS-ZRNAQANOSA-N
MW377.46 g/mol
LogP0.53
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (PubChem CID 20897868) has the molecular formula C15H20FNO5S2 and a molecular weight of 377.46 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
PubChem CID20897868
Molecular FormulaC15H20FNO5S2
Molecular Weight377.46 g/mol
Exact Mass377.08
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESO=S1(=O)C[C@H](NCC2CCCO2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO5S2/c16-11-3-5-13(6-4-11)24(20,21)15-10-23(18,19)9-14(15)17-8-12-2-1-7-22-12/h3-6,12,14-15,17H,1-2,7-10H2/t12?,14-,15-/m0/s1
InChIKeyIBEWCGKIZFNFMS-ZRNAQANOSA-N
XLogP0.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-Fluoro-3-methylphenyl)sulfonyl]-4-[(tetrahydro-2-furanylmethyl)amino]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897973
3-[(4-Fluorophenyl)sulfonyl]-4-[(2-methoxyethyl)amino]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897865
(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
CID 20897866
3-[(3-Ethoxypropyl)amino]-4-[(4-fluorophenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897909
{(3S,4R)-4-[(4-fluorophenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}(3-isopropoxypropyl)amine
CID 20897910
2-(3,4-difluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)propanamide
CID 45826180
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7937701
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7937703
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 8321232
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-difluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 8321234
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 8321237
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 8321238

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (CID 20897868) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is O=S1(=O)C[C@H](NCC2CCCO2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The InChIKey is IBEWCGKIZFNFMS-ZRNAQANOSA-N. The full InChI is InChI=1S/C15H20FNO5S2/c16-11-3-5-13(6-4-11)24(20,21)15-10-23(18,19)9-14(15)17-8-12-2-1-7-22-12/h3-6,12,14-15,17H,1-2,7-10H2/t12?,14-,15-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine has a molecular weight of 377.46 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 20897868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).