N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide

C26H27ClN2O6S — CID 10029962

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(-c2cccc(C=O)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C26H27ClN2O6S/c1-29-10-9-20(15-29)35-23-12-19(7-8-22(23)27)28-36(31,32)26-14-25(34-3)24(33-2)13-21(26)18-6-4-5-17(11-18)16-30/h4-8,11-14,16,20,28H,9-10,15H2,1-3H3/t20-/m1/s1
InChIKeyIHDMLMJAWXVVJV-HXUWFJFHSA-N
MW531.03 g/mol
LogP4.72
Rot. Bonds9

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 10029962) has the molecular formula C26H27ClN2O6S and a molecular weight of 531.03 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide
PubChem CID10029962
Molecular FormulaC26H27ClN2O6S
Molecular Weight531.03 g/mol
Exact Mass530.13
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(-c2cccc(C=O)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C26H27ClN2O6S/c1-29-10-9-20(15-29)35-23-12-19(7-8-22(23)27)28-36(31,32)26-14-25(34-3)24(33-2)13-21(26)18-6-4-5-17(11-18)16-30/h4-8,11-14,16,20,28H,9-10,15H2,1-3H3/t20-/m1/s1
InChIKeyIHDMLMJAWXVVJV-HXUWFJFHSA-N
XLogP4.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide (CID 10029962) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide is COc1cc(-c2cccc(C=O)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC.
What is the InChIKey of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide?
The InChIKey is IHDMLMJAWXVVJV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27ClN2O6S/c1-29-10-9-20(15-29)35-23-12-19(7-8-22(23)27)28-36(31,32)26-14-25(34-3)24(33-2)13-21(26)18-6-4-5-17(11-18)16-30/h4-8,11-14,16,20,28H,9-10,15H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 531.03 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 10029962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).