N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide

C29H29ClN2O5S — CID 10482753

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide
SMILESCOc1cc(-c2ccc3ccccc3c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C29H29ClN2O5S/c1-32-13-12-23(18-32)37-26-15-22(10-11-25(26)30)31-38(33,34)29-17-28(36-3)27(35-2)16-24(29)21-9-8-19-6-4-5-7-20(19)14-21/h4-11,14-17,23,31H,12-13,18H2,1-3H3/t23-/m1/s1
InChIKeyOAIPOOLQPYLZBV-HSZRJFAPSA-N
MW553.08 g/mol
LogP6.06
Rot. Bonds8

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide (PubChem CID 10482753) has the molecular formula C29H29ClN2O5S and a molecular weight of 553.08 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide
PubChem CID10482753
Molecular FormulaC29H29ClN2O5S
Molecular Weight553.08 g/mol
Exact Mass552.15
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide
SMILESCOc1cc(-c2ccc3ccccc3c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C29H29ClN2O5S/c1-32-13-12-23(18-32)37-26-15-22(10-11-25(26)30)31-38(33,34)29-17-28(36-3)27(35-2)16-24(29)21-9-8-19-6-4-5-7-20(19)14-21/h4-11,14-17,23,31H,12-13,18H2,1-3H3/t23-/m1/s1
InChIKeyOAIPOOLQPYLZBV-HSZRJFAPSA-N
XLogP6.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.08
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide (CID 10482753) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide is COc1cc(-c2ccc3ccccc3c2)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]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide?
The InChIKey is OAIPOOLQPYLZBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29ClN2O5S/c1-32-13-12-23(18-32)37-26-15-22(10-11-25(26)30)31-38(33,34)29-17-28(36-3)27(35-2)16-24(29)21-9-8-19-6-4-5-7-20(19)14-21/h4-11,14-17,23,31H,12-13,18H2,1-3H3/t23-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide has a molecular weight of 553.08 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide is sourced from PubChem (CID 10482753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).