6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide

C18H17Cl2N3O3S — CID 146387587

IUPAC6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
SMILESCOc1cc(Cl)cc(NS(=O)(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1
InChIInChI=1S/C18H17Cl2N3O3S/c1-26-14-7-12(20)6-13(9-14)22-27(24,25)23-5-4-15-16-8-11(19)2-3-17(16)21-18(15)10-23/h2-3,6-9,21-22H,4-5,10H2,1H3
InChIKeyMXBDPZSTPAPMRT-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.20
Rot. Bonds4

About 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide

6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide (PubChem CID 146387587) has the molecular formula C18H17Cl2N3O3S and a molecular weight of 426.33 g/mol. Its IUPAC name is 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
PubChem CID146387587
Molecular FormulaC18H17Cl2N3O3S
Molecular Weight426.33 g/mol
Exact Mass425.04
IUPAC Name6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
SMILESCOc1cc(Cl)cc(NS(=O)(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1
InChIInChI=1S/C18H17Cl2N3O3S/c1-26-14-7-12(20)6-13(9-14)22-27(24,25)23-5-4-15-16-8-11(19)2-3-17(16)21-18(15)10-23/h2-3,6-9,21-22H,4-5,10H2,1H3
InChIKeyMXBDPZSTPAPMRT-UHFFFAOYSA-N
XLogP4.20
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine
CID 153405393
2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090234
methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 146388025
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 113090263
6-chloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42570450
2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089291
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
CID 146381498
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089299
2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090151

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
The IUPAC name of 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide (CID 146387587) is 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
The canonical SMILES for 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide is COc1cc(Cl)cc(NS(=O)(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1.
What is the InChIKey of 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
The InChIKey is MXBDPZSTPAPMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S/c1-26-14-7-12(20)6-13(9-14)22-27(24,25)23-5-4-15-16-8-11(19)2-3-17(16)21-18(15)10-23/h2-3,6-9,21-22H,4-5,10H2,1H3.
What are the key properties of 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide has a molecular weight of 426.33 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-chloro-5-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide is sourced from PubChem (CID 146387587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).