1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide

C34H40ClN3O6S2 — CID 132769782

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide
SMILESCc1cc(OCCCn2c(C)c(C)c3c(C(=O)NS(=O)(=O)c4ccc(S(=O)(=O)N5CCCC(C)C5)cc4)cccc32)cc(C)c1Cl
InChIInChI=1S/C34H40ClN3O6S2/c1-22-9-7-16-37(21-22)46(42,43)29-14-12-28(13-15-29)45(40,41)36-34(39)30-10-6-11-31-32(30)25(4)26(5)38(31)17-8-18-44-27-19-23(2)33(35)24(3)20-27/h6,10-15,19-20,22H,7-9,16-18,21H2,1-5H3,(H,36,39)
InChIKeyCIXFMLCPPFKLEL-UHFFFAOYSA-N
MW686.30 g/mol
LogP6.54
Rot. Bonds10

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide (PubChem CID 132769782) has the molecular formula C34H40ClN3O6S2 and a molecular weight of 686.30 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide
PubChem CID132769782
Molecular FormulaC34H40ClN3O6S2
Molecular Weight686.30 g/mol
Exact Mass685.20
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide
SMILESCc1cc(OCCCn2c(C)c(C)c3c(C(=O)NS(=O)(=O)c4ccc(S(=O)(=O)N5CCCC(C)C5)cc4)cccc32)cc(C)c1Cl
InChIInChI=1S/C34H40ClN3O6S2/c1-22-9-7-16-37(21-22)46(42,43)29-14-12-28(13-15-29)45(40,41)36-34(39)30-10-6-11-31-32(30)25(4)26(5)38(31)17-8-18-44-27-19-23(2)33(35)24(3)20-27/h6,10-15,19-20,22H,7-9,16-18,21H2,1-5H3,(H,36,39)
InChIKeyCIXFMLCPPFKLEL-UHFFFAOYSA-N
XLogP6.54
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.30
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
N-(2-chloro-4,6-dimethylphenyl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42908081
N-methyl-2-[2-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenoxy]acetamide
CID 97465851
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
5-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 55332921
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 17311394
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
N-(2,2-dimethoxyethyl)-4-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 3221370
4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42992443
2-(3-fluorophenoxy)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 8700396
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide (CID 132769782) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide is Cc1cc(OCCCn2c(C)c(C)c3c(C(=O)NS(=O)(=O)c4ccc(S(=O)(=O)N5CCCC(C)C5)cc4)cccc32)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide?
The InChIKey is CIXFMLCPPFKLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O6S2/c1-22-9-7-16-37(21-22)46(42,43)29-14-12-28(13-15-29)45(40,41)36-34(39)30-10-6-11-31-32(30)25(4)26(5)38(31)17-8-18-44-27-19-23(2)33(35)24(3)20-27/h6,10-15,19-20,22H,7-9,16-18,21H2,1-5H3,(H,36,39).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide has a molecular weight of 686.30 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide is sourced from PubChem (CID 132769782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).