4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide

C23H19ClF6N2O4S2 — CID 85149424

IUPAC4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3cc(Cl)c(-c4ccc(OC(F)(F)F)cc4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C23H19ClF6N2O4S2/c1-32-9-8-16(12-32)35-19-10-14(4-7-17(19)22(25,26)27)31-38(33,34)20-11-18(24)21(37-20)13-2-5-15(6-3-13)36-23(28,29)30/h2-7,10-11,16,31H,8-9,12H2,1H3
InChIKeyHDRCASGCZNMTJS-UHFFFAOYSA-N
MW600.99 g/mol
LogP6.87
Rot. Bonds7

About 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide

4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide (PubChem CID 85149424) has the molecular formula C23H19ClF6N2O4S2 and a molecular weight of 600.99 g/mol. Its IUPAC name is 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide
PubChem CID85149424
Molecular FormulaC23H19ClF6N2O4S2
Molecular Weight600.99 g/mol
Exact Mass600.04
IUPAC Name4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3cc(Cl)c(-c4ccc(OC(F)(F)F)cc4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C23H19ClF6N2O4S2/c1-32-9-8-16(12-32)35-19-10-14(4-7-17(19)22(25,26)27)31-38(33,34)20-11-18(24)21(37-20)13-2-5-15(6-3-13)36-23(28,29)30/h2-7,10-11,16,31H,8-9,12H2,1H3
InChIKeyHDRCASGCZNMTJS-UHFFFAOYSA-N
XLogP6.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.99
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 10459705
4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 10438039
4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 142896224
5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 67557515
5-chloro-4-(3-cyanophenyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 91033483
N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide
CID 10098876
3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 10257201
N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 10116281
N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 10184527
5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 85089578
2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10008900
2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 67556030

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide (CID 85149424) is 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide is CN1CCC(Oc2cc(NS(=O)(=O)c3cc(Cl)c(-c4ccc(OC(F)(F)F)cc4)s3)ccc2C(F)(F)F)C1.
What is the InChIKey of 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide?
The InChIKey is HDRCASGCZNMTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N2O4S2/c1-32-9-8-16(12-32)35-19-10-14(4-7-17(19)22(25,26)27)31-38(33,34)20-11-18(24)21(37-20)13-2-5-15(6-3-13)36-23(28,29)30/h2-7,10-11,16,31H,8-9,12H2,1H3.
What are the key properties of 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide?
4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide has a molecular weight of 600.99 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 85149424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).