4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

C30H34N3O7S- — CID 19928404

IUPAC4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCCCCCCCc1cc(C(=O)[O-])ncc1C(=O)NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H35N3O7S/c1-3-4-5-6-7-8-23-19-27(30(36)37)32-20-26(23)29(35)33-41(38,39)25-15-11-22(12-16-25)28(34)31-18-17-21-9-13-24(40-2)14-10-21/h9-16,19-20H,3-8,17-18H2,1-2H3,(H,31,34)(H,33,35)(H,36,37)/p-1
InChIKeyGZHQFPPJESVSSK-UHFFFAOYSA-M
MW580.68 g/mol
LogP3.06
Rot. Bonds15

About 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 19928404) has the molecular formula C30H34N3O7S- and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID19928404
Molecular FormulaC30H34N3O7S-
Molecular Weight580.68 g/mol
Exact Mass580.21
IUPAC Name4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCCCCCCCc1cc(C(=O)[O-])ncc1C(=O)NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H35N3O7S/c1-3-4-5-6-7-8-23-19-27(30(36)37)32-20-26(23)29(35)33-41(38,39)25-15-11-22(12-16-25)28(34)31-18-17-21-9-13-24(40-2)14-10-21/h9-16,19-20H,3-8,17-18H2,1-2H3,(H,31,34)(H,33,35)(H,36,37)/p-1
InChIKeyGZHQFPPJESVSSK-UHFFFAOYSA-M
XLogP3.06
TPSA154.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(cyclohexylcarbamoyl)phenyl]sulfonylcarbamoyl]-4-heptylpyridine-2-carboxylate
CID 19928314
pentan-3-yl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54157446
2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54366060
5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928379
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
N-[2-(4-ethylsulfonylphenyl)ethyl]-4-methoxybenzamide
CID 110790705
3-pentyl-5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928639
propyl 5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928589
propyl 5-[[3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928224
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916
4-(111C)methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 56961355
4-(butylsulfamoyl)-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 109058710

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 19928404) is 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is CCCCCCCc1cc(C(=O)[O-])ncc1C(=O)NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is GZHQFPPJESVSSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35N3O7S/c1-3-4-5-6-7-8-23-19-27(30(36)37)32-20-26(23)29(35)33-41(38,39)25-15-11-22(12-16-25)28(34)31-18-17-21-9-13-24(40-2)14-10-21/h9-16,19-20H,3-8,17-18H2,1-2H3,(H,31,34)(H,33,35)(H,36,37)/p-1.
What are the key properties of 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 3.06, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 19928404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).