5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide

C24H17ClF2N2O4S2 — CID 146545762

IUPAC5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide
SMILESO=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1)N1CCC1
InChIInChI=1S/C24H17ClF2N2O4S2/c25-16-8-14(24(31)29-6-3-7-29)10-22(23(16)30)35(32,33)28-19-11-15(17(26)12-18(19)27)21-9-13-4-1-2-5-20(13)34-21/h1-2,4-5,8-12,28,30H,3,6-7H2
InChIKeyHFRBNSZCMKGJPH-UHFFFAOYSA-N
MW534.99 g/mol
LogP5.85
Rot. Bonds5

About 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide

5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide (PubChem CID 146545762) has the molecular formula C24H17ClF2N2O4S2 and a molecular weight of 534.99 g/mol. Its IUPAC name is 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide
PubChem CID146545762
Molecular FormulaC24H17ClF2N2O4S2
Molecular Weight534.99 g/mol
Exact Mass534.03
IUPAC Name5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide
SMILESO=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1)N1CCC1
InChIInChI=1S/C24H17ClF2N2O4S2/c25-16-8-14(24(31)29-6-3-7-29)10-22(23(16)30)35(32,33)28-19-11-15(17(26)12-18(19)27)21-9-13-4-1-2-5-20(13)34-21/h1-2,4-5,8-12,28,30H,3,6-7H2
InChIKeyHFRBNSZCMKGJPH-UHFFFAOYSA-N
XLogP5.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide?
The IUPAC name of 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide (CID 146545762) is 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide?
The canonical SMILES for 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide is O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1)N1CCC1.
What is the InChIKey of 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide?
The InChIKey is HFRBNSZCMKGJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O4S2/c25-16-8-14(24(31)29-6-3-7-29)10-22(23(16)30)35(32,33)28-19-11-15(17(26)12-18(19)27)21-9-13-4-1-2-5-20(13)34-21/h1-2,4-5,8-12,28,30H,3,6-7H2.
What are the key properties of 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide?
5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide has a molecular weight of 534.99 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidine-1-carbonyl)-N-[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]-3-chloro-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 146545762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).