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

C21H18Cl2F2N2O3S2 — CID 10029617

IUPAC5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4ccc(F)c(F)c4)c(Cl)s3)ccc2Cl)C1
InChIInChI=1S/C21H18Cl2F2N2O3S2/c1-27-7-6-14(11-27)30-19-9-13(3-4-16(19)22)26-32(28,29)20-10-15(21(23)31-20)12-2-5-17(24)18(25)8-12/h2-5,8-10,14,26H,6-7,11H2,1H3/t14-/m1/s1
InChIKeyWIHGLZCMYHBFPR-CQSZACIVSA-N
MW519.42 g/mol
LogP5.88
Rot. Bonds6

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

5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide (PubChem CID 10029617) has the molecular formula C21H18Cl2F2N2O3S2 and a molecular weight of 519.42 g/mol. Its IUPAC name is 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide
PubChem CID10029617
Molecular FormulaC21H18Cl2F2N2O3S2
Molecular Weight519.42 g/mol
Exact Mass518.01
IUPAC Name5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4ccc(F)c(F)c4)c(Cl)s3)ccc2Cl)C1
InChIInChI=1S/C21H18Cl2F2N2O3S2/c1-27-7-6-14(11-27)30-19-9-13(3-4-16(19)22)26-32(28,29)20-10-15(21(23)31-20)12-2-5-17(24)18(25)8-12/h2-5,8-10,14,26H,6-7,11H2,1H3/t14-/m1/s1
InChIKeyWIHGLZCMYHBFPR-CQSZACIVSA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 55.88
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-(3,4-difluorophenyl)thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide (CID 10029617) is 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4ccc(F)c(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-(3,4-difluorophenyl)thiophene-2-sulfonamide?
The InChIKey is WIHGLZCMYHBFPR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18Cl2F2N2O3S2/c1-27-7-6-14(11-27)30-19-9-13(3-4-16(19)22)26-32(28,29)20-10-15(21(23)31-20)12-2-5-17(24)18(25)8-12/h2-5,8-10,14,26H,6-7,11H2,1H3/t14-/m1/s1.
What are the key properties of 5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide?
5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide has a molecular weight of 519.42 g/mol, XLogP of 5.88, 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-(3,4-difluorophenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 10029617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).