N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide

C34H30N2O5S — CID 68553893

IUPACN-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
SMILESCOc1ccc(CC(C(=O)NC(c2ccccc2)c2ccccc2)C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H30N2O5S/c1-41-29-19-16-24(17-20-29)22-31(33(37)35-32(26-11-4-2-5-12-26)27-13-6-3-7-14-27)34(38)36-42(39,40)30-21-18-25-10-8-9-15-28(25)23-30/h2-21,23,31-32H,22H2,1H3,(H,35,37)(H,36,38)
InChIKeyWXZNJEWSNIARAW-UHFFFAOYSA-N
MW578.69 g/mol
LogP5.42
Rot. Bonds10

About N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide

N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide (PubChem CID 68553893) has the molecular formula C34H30N2O5S and a molecular weight of 578.69 g/mol. Its IUPAC name is N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
PubChem CID68553893
Molecular FormulaC34H30N2O5S
Molecular Weight578.69 g/mol
Exact Mass578.19
IUPAC NameN-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
SMILESCOc1ccc(CC(C(=O)NC(c2ccccc2)c2ccccc2)C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H30N2O5S/c1-41-29-19-16-24(17-20-29)22-31(33(37)35-32(26-11-4-2-5-12-26)27-13-6-3-7-14-27)34(38)36-42(39,40)30-21-18-25-10-8-9-15-28(25)23-30/h2-21,23,31-32H,22H2,1H3,(H,35,37)(H,36,38)
InChIKeyWXZNJEWSNIARAW-UHFFFAOYSA-N
XLogP5.42
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide
CID 68512012
CID 68510403
CID 68510403
N-[(S)-(4-methoxyphenyl)-phenylmethyl]naphthalene-2-sulfonamide
CID 1259617
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
(2R)-N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-naphthalen-2-yloxybutanamide
CID 7373963
N,N-diethyl-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68504043
2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508297
N-benzhydryl-3-(4-methoxyphenyl)sulfonylpropanamide
CID 4117512
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 95180836
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylpropanamide
CID 46419913
N'-benzhydryl-N-[(4-methoxyphenyl)methyl]oxamide
CID 44902136

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide?
The IUPAC name of N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide (CID 68553893) is N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide.
What is the SMILES notation for N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide?
The canonical SMILES for N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide is COc1ccc(CC(C(=O)NC(c2ccccc2)c2ccccc2)C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide?
The InChIKey is WXZNJEWSNIARAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O5S/c1-41-29-19-16-24(17-20-29)22-31(33(37)35-32(26-11-4-2-5-12-26)27-13-6-3-7-14-27)34(38)36-42(39,40)30-21-18-25-10-8-9-15-28(25)23-30/h2-21,23,31-32H,22H2,1H3,(H,35,37)(H,36,38).
What are the key properties of N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide?
N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide has a molecular weight of 578.69 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide is sourced from PubChem (CID 68553893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).