5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide

C27H27ClFN3O5S2 — CID 166068026

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCCCNS(=O)(=O)c3ccc(F)cc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C27H27ClFN3O5S2/c1-17-13-18(2)15-22(14-17)38(34,35)26-23-16-19(28)5-10-24(23)32-25(26)27(33)30-11-3-4-12-31-39(36,37)21-8-6-20(29)7-9-21/h5-10,13-16,31-32H,3-4,11-12H2,1-2H3,(H,30,33)
InChIKeyGEUABKGVZUUHMB-UHFFFAOYSA-N
MW592.11 g/mol
LogP4.90
Rot. Bonds10

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide (PubChem CID 166068026) has the molecular formula C27H27ClFN3O5S2 and a molecular weight of 592.11 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide
PubChem CID166068026
Molecular FormulaC27H27ClFN3O5S2
Molecular Weight592.11 g/mol
Exact Mass591.11
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCCCNS(=O)(=O)c3ccc(F)cc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C27H27ClFN3O5S2/c1-17-13-18(2)15-22(14-17)38(34,35)26-23-16-19(28)5-10-24(23)32-25(26)27(33)30-11-3-4-12-31-39(36,37)21-8-6-20(29)7-9-21/h5-10,13-16,31-32H,3-4,11-12H2,1-2H3,(H,30,33)
InChIKeyGEUABKGVZUUHMB-UHFFFAOYSA-N
XLogP4.90
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.11
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide (CID 166068026) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCCCNS(=O)(=O)c3ccc(F)cc3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide?
The InChIKey is GEUABKGVZUUHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O5S2/c1-17-13-18(2)15-22(14-17)38(34,35)26-23-16-19(28)5-10-24(23)32-25(26)27(33)30-11-3-4-12-31-39(36,37)21-8-6-20(29)7-9-21/h5-10,13-16,31-32H,3-4,11-12H2,1-2H3,(H,30,33).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide has a molecular weight of 592.11 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166068026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).