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

C27H29N3O7S — CID 54366060

IUPAC2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCOc1ccc(CCNC(=O)c2ccc(S(=O)(=O)NC(=O)c3ccc(C(=O)OCC(C)C)nc3)cc2)cc1
InChIInChI=1S/C27H29N3O7S/c1-18(2)17-37-27(33)24-13-8-21(16-29-24)26(32)30-38(34,35)23-11-6-20(7-12-23)25(31)28-15-14-19-4-9-22(36-3)10-5-19/h4-13,16,18H,14-15,17H2,1-3H3,(H,28,31)(H,30,32)
InChIKeyUPWCZUPBXHWMBG-UHFFFAOYSA-N
MW539.61 g/mol
LogP2.99
Rot. Bonds11

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

2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 54366060) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID54366060
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC Name2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCOc1ccc(CCNC(=O)c2ccc(S(=O)(=O)NC(=O)c3ccc(C(=O)OCC(C)C)nc3)cc2)cc1
InChIInChI=1S/C27H29N3O7S/c1-18(2)17-37-27(33)24-13-8-21(16-29-24)26(32)30-38(34,35)23-11-6-20(7-12-23)25(31)28-15-14-19-4-9-22(36-3)10-5-19/h4-13,16,18H,14-15,17H2,1-3H3,(H,28,31)(H,30,32)
InChIKeyUPWCZUPBXHWMBG-UHFFFAOYSA-N
XLogP2.99
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

pentan-3-yl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54157446
(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928143
propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54411061
propyl 5-[[3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928224
propyl 5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928589
cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928614
methyl 5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928421
2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate
CID 19970631
[(2R)-butan-2-yl] 5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54143030
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564
ethyl 5-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928116

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of 2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 54366060) is 2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)NC(=O)c3ccc(C(=O)OCC(C)C)nc3)cc2)cc1.
What is the InChIKey of 2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is UPWCZUPBXHWMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-18(2)17-37-27(33)24-13-8-21(16-29-24)26(32)30-38(34,35)23-11-6-20(7-12-23)25(31)28-15-14-19-4-9-22(36-3)10-5-19/h4-13,16,18H,14-15,17H2,1-3H3,(H,28,31)(H,30,32).
What are the key properties of 2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 54366060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).