(3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

C14H18ClFN2O4S2 — CID 154821227

IUPAC(3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESCN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C[C@@H]12
InChIInChI=1S/C14H18ClFN2O4S2/c1-17(2)13-8-23(19,20)14-7-18(6-10(13)14)24(21,22)9-3-4-12(16)11(15)5-9/h3-5,10,13-14H,6-8H2,1-2H3/t10-,13+,14-/m0/s1
InChIKeyCDQBMKMSQLZJFE-GDLCADMTSA-N
MW396.89 g/mol
LogP0.83
Rot. Bonds3

About (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

(3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (PubChem CID 154821227) has the molecular formula C14H18ClFN2O4S2 and a molecular weight of 396.89 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
PubChem CID154821227
Molecular FormulaC14H18ClFN2O4S2
Molecular Weight396.89 g/mol
Exact Mass396.04
IUPAC Name(3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESCN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C[C@@H]12
InChIInChI=1S/C14H18ClFN2O4S2/c1-17(2)13-8-23(19,20)14-7-18(6-10(13)14)24(21,22)9-3-4-12(16)11(15)5-9/h3-5,10,13-14H,6-8H2,1-2H3/t10-,13+,14-/m0/s1
InChIKeyCDQBMKMSQLZJFE-GDLCADMTSA-N
XLogP0.83
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine with MolForge

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Related Compounds

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CID 2938439
1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine
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1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
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2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9349006
1-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 112770532
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434
(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818245
(3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
CID 131891133
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The IUPAC name of (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (CID 154821227) is (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine.
What is the SMILES notation for (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The canonical SMILES for (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C[C@@H]12.
What is the InChIKey of (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The InChIKey is CDQBMKMSQLZJFE-GDLCADMTSA-N. The full InChI is InChI=1S/C14H18ClFN2O4S2/c1-17(2)13-8-23(19,20)14-7-18(6-10(13)14)24(21,22)9-3-4-12(16)11(15)5-9/h3-5,10,13-14H,6-8H2,1-2H3/t10-,13+,14-/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
(3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine has a molecular weight of 396.89 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-(3-chloro-4-fluorophenyl)sulfonyl-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is sourced from PubChem (CID 154821227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).