N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide

C28H32ClN3O6S — CID 68671289

IUPACN-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C(NC(=O)C2CCC(COc3ncc(S(N)(=O)=O)cc3Cl)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H32ClN3O6S/c1-36-22-11-7-19(8-12-22)26(20-9-13-23(37-2)14-10-20)32-27(33)21-5-3-18(4-6-21)17-38-28-25(29)15-24(16-31-28)39(30,34)35/h7-16,18,21,26H,3-6,17H2,1-2H3,(H,32,33)(H2,30,34,35)
InChIKeyGDZBZWMSZKQSOR-UHFFFAOYSA-N
MW574.10 g/mol
LogP4.49
Rot. Bonds10

About N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide

N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide (PubChem CID 68671289) has the molecular formula C28H32ClN3O6S and a molecular weight of 574.10 g/mol. Its IUPAC name is N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide
PubChem CID68671289
Molecular FormulaC28H32ClN3O6S
Molecular Weight574.10 g/mol
Exact Mass573.17
IUPAC NameN-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C(NC(=O)C2CCC(COc3ncc(S(N)(=O)=O)cc3Cl)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H32ClN3O6S/c1-36-22-11-7-19(8-12-22)26(20-9-13-23(37-2)14-10-20)32-27(33)21-5-3-18(4-6-21)17-38-28-25(29)15-24(16-31-28)39(30,34)35/h7-16,18,21,26H,3-6,17H2,1-2H3,(H,32,33)(H2,30,34,35)
InChIKeyGDZBZWMSZKQSOR-UHFFFAOYSA-N
XLogP4.49
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.10
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-6-[(4-methoxycyclohexyl)methoxy]pyridine-3-sulfonamide
CID 67126679
N-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 171097080
1-(benzenesulfonyl)-N-[(S)-(4-methoxyphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 25411571
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551663
1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 17496386
(3R)-N-[bis(4-methoxyphenyl)methyl]oxolane-3-carboxamide
CID 95275632
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40966975
N-[1-(4-methoxyphenyl)propyl]-1-sulfamoylpiperidine-4-carboxamide
CID 43072801
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 46528505
(3R)-N-[(R)-(2-chlorophenyl)-(4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 99714326
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-[1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 55512060

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide (CID 68671289) is N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide is COc1ccc(C(NC(=O)C2CCC(COc3ncc(S(N)(=O)=O)cc3Cl)CC2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide?
The InChIKey is GDZBZWMSZKQSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6S/c1-36-22-11-7-19(8-12-22)26(20-9-13-23(37-2)14-10-20)32-27(33)21-5-3-18(4-6-21)17-38-28-25(29)15-24(16-31-28)39(30,34)35/h7-16,18,21,26H,3-6,17H2,1-2H3,(H,32,33)(H2,30,34,35).
What are the key properties of N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide?
N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide has a molecular weight of 574.10 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methoxyphenyl)methyl]-4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 68671289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).