N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

C26H29ClN2O5S — CID 16663255

IUPACN-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2c(Cc3ccccc3Cl)cccc2OC)[C@H]2CCNC2)cc1OC
InChIInChI=1S/C26H29ClN2O5S/c1-32-23-12-11-21(16-25(23)34-3)35(30,31)29(20-13-14-28-17-20)26-19(8-6-10-24(26)33-2)15-18-7-4-5-9-22(18)27/h4-12,16,20,28H,13-15,17H2,1-3H3/t20-/m0/s1
InChIKeyKJQUXUMXBILYII-FQEVSTJZSA-N
MW517.05 g/mol
LogP4.51
Rot. Bonds9

About N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 16663255) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID16663255
Molecular FormulaC26H29ClN2O5S
Molecular Weight517.05 g/mol
Exact Mass516.15
IUPAC NameN-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2c(Cc3ccccc3Cl)cccc2OC)[C@H]2CCNC2)cc1OC
InChIInChI=1S/C26H29ClN2O5S/c1-32-23-12-11-21(16-25(23)34-3)35(30,31)29(20-13-14-28-17-20)26-19(8-6-10-24(26)33-2)15-18-7-4-5-9-22(18)27/h4-12,16,20,28H,13-15,17H2,1-3H3/t20-/m0/s1
InChIKeyKJQUXUMXBILYII-FQEVSTJZSA-N
XLogP4.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (CID 16663255) is N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(c2c(Cc3ccccc3Cl)cccc2OC)[C@H]2CCNC2)cc1OC.
What is the InChIKey of N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is KJQUXUMXBILYII-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c1-32-23-12-11-21(16-25(23)34-3)35(30,31)29(20-13-14-28-17-20)26-19(8-6-10-24(26)33-2)15-18-7-4-5-9-22(18)27/h4-12,16,20,28H,13-15,17H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 517.05 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 16663255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).