N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C32H32Cl2N4O4S — CID 127030388

IUPACN-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C32H32Cl2N4O4S/c1-18-16-22(17-19(2)29(18)34)42-15-9-12-24-25-13-14-26(33)28(27-20(3)36-38(5)21(27)4)30(25)35-31(24)32(39)37-43(40,41)23-10-7-6-8-11-23/h6-8,10-11,13-14,16-17,35H,9,12,15H2,1-5H3,(H,37,39)
InChIKeyIMSUUGYBPOJQPW-UHFFFAOYSA-N
MW639.61 g/mol
LogP7.24
Rot. Bonds9

About N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127030388) has the molecular formula C32H32Cl2N4O4S and a molecular weight of 639.61 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127030388
Molecular FormulaC32H32Cl2N4O4S
Molecular Weight639.61 g/mol
Exact Mass638.15
IUPAC NameN-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C32H32Cl2N4O4S/c1-18-16-22(17-19(2)29(18)34)42-15-9-12-24-25-13-14-26(33)28(27-20(3)36-38(5)21(27)4)30(25)35-31(24)32(39)37-43(40,41)23-10-7-6-8-11-23/h6-8,10-11,13-14,16-17,35H,9,12,15H2,1-5H3,(H,37,39)
InChIKeyIMSUUGYBPOJQPW-UHFFFAOYSA-N
XLogP7.24
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.61
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127030388) is N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is IMSUUGYBPOJQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O4S/c1-18-16-22(17-19(2)29(18)34)42-15-9-12-24-25-13-14-26(33)28(27-20(3)36-38(5)21(27)4)30(25)35-31(24)32(39)37-43(40,41)23-10-7-6-8-11-23/h6-8,10-11,13-14,16-17,35H,9,12,15H2,1-5H3,(H,37,39).
What are the key properties of N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 639.61 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127030388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).