N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide

C22H27N3O4S2 — CID 23820201

IUPACN,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)C2C)cc1
InChIInChI=1S/C22H27N3O4S2/c1-4-24(5-2)30(26,27)17-10-12-18(13-11-17)31(28,29)25-15-14-20-19-8-6-7-9-21(19)23-22(20)16(25)3/h6-13,16,23H,4-5,14-15H2,1-3H3
InChIKeyRICZXSXBHIZDNH-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.51
Rot. Bonds6

About N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide

N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide (PubChem CID 23820201) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide
PubChem CID23820201
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)C2C)cc1
InChIInChI=1S/C22H27N3O4S2/c1-4-24(5-2)30(26,27)17-10-12-18(13-11-17)31(28,29)25-15-14-20-19-8-6-7-9-21(19)23-22(20)16(25)3/h6-13,16,23H,4-5,14-15H2,1-3H3
InChIKeyRICZXSXBHIZDNH-UHFFFAOYSA-N
XLogP3.51
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97276849
2-(4-tert-butylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 25118876
1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 47287679
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
N-hydroxy-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxamide
CID 25118880
2-(1-ethylpyrazol-4-yl)sulfonyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 131935677
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
(2S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 1457949

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide (CID 23820201) is N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)C2C)cc1.
What is the InChIKey of N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide?
The InChIKey is RICZXSXBHIZDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-4-24(5-2)30(26,27)17-10-12-18(13-11-17)31(28,29)25-15-14-20-19-8-6-7-9-21(19)23-22(20)16(25)3/h6-13,16,23H,4-5,14-15H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide?
N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide has a molecular weight of 461.61 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide is sourced from PubChem (CID 23820201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).