5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide

C24H27F3N2O5S3 — CID 142896447

IUPAC5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide
SMILESCOc1ccc(Sc2ccc(S(=O)(=O)NC3=CC(O[C@@H]4CCN(C)C4)C(C(F)(F)F)C=C3)s2)cc1OC
InChIInChI=1S/C24H27F3N2O5S3/c1-29-11-10-16(14-29)34-20-12-15(4-6-18(20)24(25,26)27)28-37(30,31)23-9-8-22(36-23)35-17-5-7-19(32-2)21(13-17)33-3/h4-9,12-13,16,18,20,28H,10-11,14H2,1-3H3/t16-,18?,20?/m1/s1
InChIKeyUKGJQECDBVCGTD-PPDQVPDSSA-N
MW576.68 g/mol
LogP4.92
Rot. Bonds9

About 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide

5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide (PubChem CID 142896447) has the molecular formula C24H27F3N2O5S3 and a molecular weight of 576.68 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide
PubChem CID142896447
Molecular FormulaC24H27F3N2O5S3
Molecular Weight576.68 g/mol
Exact Mass576.10
IUPAC Name5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide
SMILESCOc1ccc(Sc2ccc(S(=O)(=O)NC3=CC(O[C@@H]4CCN(C)C4)C(C(F)(F)F)C=C3)s2)cc1OC
InChIInChI=1S/C24H27F3N2O5S3/c1-29-11-10-16(14-29)34-20-12-15(4-6-18(20)24(25,26)27)28-37(30,31)23-9-8-22(36-23)35-17-5-7-19(32-2)21(13-17)33-3/h4-9,12-13,16,18,20,28H,10-11,14H2,1-3H3/t16-,18?,20?/m1/s1
InChIKeyUKGJQECDBVCGTD-PPDQVPDSSA-N
XLogP4.92
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide (CID 142896447) is 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide is COc1ccc(Sc2ccc(S(=O)(=O)NC3=CC(O[C@@H]4CCN(C)C4)C(C(F)(F)F)C=C3)s2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide?
The InChIKey is UKGJQECDBVCGTD-PPDQVPDSSA-N. The full InChI is InChI=1S/C24H27F3N2O5S3/c1-29-11-10-16(14-29)34-20-12-15(4-6-18(20)24(25,26)27)28-37(30,31)23-9-8-22(36-23)35-17-5-7-19(32-2)21(13-17)33-3/h4-9,12-13,16,18,20,28H,10-11,14H2,1-3H3/t16-,18?,20?/m1/s1.
What are the key properties of 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide?
5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide has a molecular weight of 576.68 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 142896447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).