N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide

C27H26Cl2N2O4S — CID 118521997

IUPACN-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide
SMILESCc1cc(C)c(Cl)c(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)n(C)c3cc(Cl)ccc23)c1
InChIInChI=1S/C27H26Cl2N2O4S/c1-17-14-18(2)25(29)24(15-17)35-13-7-10-22-21-12-11-19(28)16-23(21)31(3)26(22)27(32)30-36(33,34)20-8-5-4-6-9-20/h4-6,8-9,11-12,14-16H,7,10,13H2,1-3H3,(H,30,32)
InChIKeyHEESEVFEUICZLC-UHFFFAOYSA-N
MW545.49 g/mol
LogP6.23
Rot. Bonds8

About N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide

N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide (PubChem CID 118521997) has the molecular formula C27H26Cl2N2O4S and a molecular weight of 545.49 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide
PubChem CID118521997
Molecular FormulaC27H26Cl2N2O4S
Molecular Weight545.49 g/mol
Exact Mass544.10
IUPAC NameN-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide
SMILESCc1cc(C)c(Cl)c(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)n(C)c3cc(Cl)ccc23)c1
InChIInChI=1S/C27H26Cl2N2O4S/c1-17-14-18(2)25(29)24(15-17)35-13-7-10-22-21-12-11-19(28)16-23(21)31(3)26(22)27(32)30-36(33,34)20-8-5-4-6-9-20/h4-6,8-9,11-12,14-16H,7,10,13H2,1-3H3,(H,30,32)
InChIKeyHEESEVFEUICZLC-UHFFFAOYSA-N
XLogP6.23
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide (CID 118521997) is N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide is Cc1cc(C)c(Cl)c(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)n(C)c3cc(Cl)ccc23)c1.
What is the InChIKey of N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide?
The InChIKey is HEESEVFEUICZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4S/c1-17-14-18(2)25(29)24(15-17)35-13-7-10-22-21-12-11-19(28)16-23(21)31(3)26(22)27(32)30-36(33,34)20-8-5-4-6-9-20/h4-6,8-9,11-12,14-16H,7,10,13H2,1-3H3,(H,30,32).
What are the key properties of N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide?
N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide has a molecular weight of 545.49 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-6-chloro-3-[3-(2-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 118521997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).