5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide

C22H18ClF2N3O4S — CID 146545900

IUPAC5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
SMILESNC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(-c4ccccc4)c(F)cc3F)c2)C1
InChIInChI=1S/C22H18ClF2N3O4S/c23-16-6-13(22(30)28-10-14(26)11-28)7-20(21(16)29)33(31,32)27-19-8-15(17(24)9-18(19)25)12-4-2-1-3-5-12/h1-9,14,27,29H,10-11,26H2
InChIKeyMGQFRKDYMUMUCO-UHFFFAOYSA-N
MW493.92 g/mol
LogP3.57
Rot. Bonds5

About 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide

5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide (PubChem CID 146545900) has the molecular formula C22H18ClF2N3O4S and a molecular weight of 493.92 g/mol. Its IUPAC name is 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
PubChem CID146545900
Molecular FormulaC22H18ClF2N3O4S
Molecular Weight493.92 g/mol
Exact Mass493.07
IUPAC Name5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
SMILESNC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(-c4ccccc4)c(F)cc3F)c2)C1
InChIInChI=1S/C22H18ClF2N3O4S/c23-16-6-13(22(30)28-10-14(26)11-28)7-20(21(16)29)33(31,32)27-19-8-15(17(24)9-18(19)25)12-4-2-1-3-5-12/h1-9,14,27,29H,10-11,26H2
InChIKeyMGQFRKDYMUMUCO-UHFFFAOYSA-N
XLogP3.57
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide?
The IUPAC name of 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide (CID 146545900) is 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide?
The canonical SMILES for 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide is NC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(-c4ccccc4)c(F)cc3F)c2)C1.
What is the InChIKey of 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide?
The InChIKey is MGQFRKDYMUMUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O4S/c23-16-6-13(22(30)28-10-14(26)11-28)7-20(21(16)29)33(31,32)27-19-8-15(17(24)9-18(19)25)12-4-2-1-3-5-12/h1-9,14,27,29H,10-11,26H2.
What are the key properties of 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide?
5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide has a molecular weight of 493.92 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 146545900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).