5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide

C21H22ClN3O5S2 — CID 155525630

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CN(S(C)(=O)=O)C3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C21H22ClN3O5S2/c1-12-6-13(2)8-16(7-12)32(29,30)20-17-9-14(22)4-5-18(17)24-19(20)21(26)23-15-10-25(11-15)31(3,27)28/h4-9,15,24H,10-11H2,1-3H3,(H,23,26)
InChIKeyGRLZABPZWOHSMZ-UHFFFAOYSA-N
MW496.01 g/mol
LogP2.64
Rot. Bonds5

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide (PubChem CID 155525630) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide
PubChem CID155525630
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CN(S(C)(=O)=O)C3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C21H22ClN3O5S2/c1-12-6-13(2)8-16(7-12)32(29,30)20-17-9-14(22)4-5-18(17)24-19(20)21(26)23-15-10-25(11-15)31(3,27)28/h4-9,15,24H,10-11H2,1-3H3,(H,23,26)
InChIKeyGRLZABPZWOHSMZ-UHFFFAOYSA-N
XLogP2.64
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide (CID 155525630) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CN(S(C)(=O)=O)C3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide?
The InChIKey is GRLZABPZWOHSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-12-6-13(2)8-16(7-12)32(29,30)20-17-9-14(22)4-5-18(17)24-19(20)21(26)23-15-10-25(11-15)31(3,27)28/h4-9,15,24H,10-11H2,1-3H3,(H,23,26).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 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-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 155525630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).