N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide

C35H38N2O6S — CID 54439027

IUPACN-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC(COCc3ccccc3)C2C(=O)NOC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H38N2O6S/c1-41-31-20-22-32(23-21-31)44(39,40)37-24-12-11-19-30(26-42-25-27-13-5-2-6-14-27)33(37)35(38)36-43-34(28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,13-18,20-23,30,33-34H,11-12,19,24-26H2,1H3,(H,36,38)
InChIKeyWMTNJTQQARPDDB-UHFFFAOYSA-N
MW614.76 g/mol
LogP5.91
Rot. Bonds12

About N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide

N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide (PubChem CID 54439027) has the molecular formula C35H38N2O6S and a molecular weight of 614.76 g/mol. Its IUPAC name is N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide
PubChem CID54439027
Molecular FormulaC35H38N2O6S
Molecular Weight614.76 g/mol
Exact Mass614.25
IUPAC NameN-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC(COCc3ccccc3)C2C(=O)NOC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H38N2O6S/c1-41-31-20-22-32(23-21-31)44(39,40)37-24-12-11-19-30(26-42-25-27-13-5-2-6-14-27)33(37)35(38)36-43-34(28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,13-18,20-23,30,33-34H,11-12,19,24-26H2,1H3,(H,36,38)
InChIKeyWMTNJTQQARPDDB-UHFFFAOYSA-N
XLogP5.91
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 42916304
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile
CID 142630133
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443
(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866129
(3aS,4R,7R,7aR)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866156
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 42065162
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 42065163
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
CID 22645039

Frequently Asked Questions

What is the IUPAC name of N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide?
The IUPAC name of N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide (CID 54439027) is N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide.
What is the SMILES notation for N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide?
The canonical SMILES for N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCCC(COCc3ccccc3)C2C(=O)NOC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide?
The InChIKey is WMTNJTQQARPDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6S/c1-41-31-20-22-32(23-21-31)44(39,40)37-24-12-11-19-30(26-42-25-27-13-5-2-6-14-27)33(37)35(38)36-43-34(28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,13-18,20-23,30,33-34H,11-12,19,24-26H2,1H3,(H,36,38).
What are the key properties of N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide?
N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide has a molecular weight of 614.76 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryloxy-1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)azepane-2-carboxamide is sourced from PubChem (CID 54439027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).