5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

C22H24ClN3O5S2 — CID 166068006

IUPAC5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCNS(=O)(=O)C3CC3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H24ClN3O5S2/c1-13-9-14(2)11-17(10-13)32(28,29)21-18-12-15(23)3-6-19(18)26-20(21)22(27)24-7-8-25-33(30,31)16-4-5-16/h3,6,9-12,16,25-26H,4-5,7-8H2,1-2H3,(H,24,27)
InChIKeyZUTRKLYUHBWZCX-UHFFFAOYSA-N
MW510.04 g/mol
LogP3.08
Rot. Bonds8

About 5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (PubChem CID 166068006) has the molecular formula C22H24ClN3O5S2 and a molecular weight of 510.04 g/mol. Its IUPAC name is 5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
PubChem CID166068006
Molecular FormulaC22H24ClN3O5S2
Molecular Weight510.04 g/mol
Exact Mass509.08
IUPAC Name5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCNS(=O)(=O)C3CC3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H24ClN3O5S2/c1-13-9-14(2)11-17(10-13)32(28,29)21-18-12-15(23)3-6-19(18)26-20(21)22(27)24-7-8-25-33(30,31)16-4-5-16/h3,6,9-12,16,25-26H,4-5,7-8H2,1-2H3,(H,24,27)
InChIKeyZUTRKLYUHBWZCX-UHFFFAOYSA-N
XLogP3.08
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 53.08
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-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (CID 166068006) is 5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCNS(=O)(=O)C3CC3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The InChIKey is ZUTRKLYUHBWZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5S2/c1-13-9-14(2)11-17(10-13)32(28,29)21-18-12-15(23)3-6-19(18)26-20(21)22(27)24-7-8-25-33(30,31)16-4-5-16/h3,6,9-12,16,25-26H,4-5,7-8H2,1-2H3,(H,24,27).
What are the key properties of 5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide has a molecular weight of 510.04 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166068006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).