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

C22H19Cl2F3N2O3S2 — CID 11757306

IUPAC5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4cccc(C(F)(F)F)c4)c(Cl)s3)ccc2Cl)C1
InChIInChI=1S/C22H19Cl2F3N2O3S2/c1-29-8-7-16(12-29)32-19-10-15(5-6-18(19)23)28-34(30,31)20-11-17(21(24)33-20)13-3-2-4-14(9-13)22(25,26)27/h2-6,9-11,16,28H,7-8,12H2,1H3/t16-/m1/s1
InChIKeyDPXVDVIVOQTTPH-MRXNPFEDSA-N
MW551.44 g/mol
LogP6.62
Rot. Bonds6

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

5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 11757306) has the molecular formula C22H19Cl2F3N2O3S2 and a molecular weight of 551.44 g/mol. Its IUPAC name is 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID11757306
Molecular FormulaC22H19Cl2F3N2O3S2
Molecular Weight551.44 g/mol
Exact Mass550.02
IUPAC Name5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4cccc(C(F)(F)F)c4)c(Cl)s3)ccc2Cl)C1
InChIInChI=1S/C22H19Cl2F3N2O3S2/c1-29-8-7-16(12-29)32-19-10-15(5-6-18(19)23)28-34(30,31)20-11-17(21(24)33-20)13-3-2-4-14(9-13)22(25,26)27/h2-6,9-11,16,28H,7-8,12H2,1H3/t16-/m1/s1
InChIKeyDPXVDVIVOQTTPH-MRXNPFEDSA-N
XLogP6.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.44
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 11757306) is 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4cccc(C(F)(F)F)c4)c(Cl)s3)ccc2Cl)C1.
What is the InChIKey of 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is DPXVDVIVOQTTPH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O3S2/c1-29-8-7-16(12-29)32-19-10-15(5-6-18(19)23)28-34(30,31)20-11-17(21(24)33-20)13-3-2-4-14(9-13)22(25,26)27/h2-6,9-11,16,28H,7-8,12H2,1H3/t16-/m1/s1.
What are the key properties of 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 551.44 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11757306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).