2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide

C31H30ClN3O5S — CID 68510706

IUPAC2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
SMILESCCN(CC)C(=O)C(Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H30ClN3O5S/c1-3-35(4-2)31(38)28(30(37)34-41(39,40)27-17-14-22-8-5-6-9-23(22)20-27)18-21-12-15-26(16-13-21)33-29(36)24-10-7-11-25(32)19-24/h5-17,19-20,28H,3-4,18H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyHQMZHCHJVWKFGO-UHFFFAOYSA-N
MW592.12 g/mol
LogP5.28
Rot. Bonds10

About 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide

2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide (PubChem CID 68510706) has the molecular formula C31H30ClN3O5S and a molecular weight of 592.12 g/mol. Its IUPAC name is 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide.

Molecular Properties

Compound Name2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
PubChem CID68510706
Molecular FormulaC31H30ClN3O5S
Molecular Weight592.12 g/mol
Exact Mass591.16
IUPAC Name2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
SMILESCCN(CC)C(=O)C(Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H30ClN3O5S/c1-3-35(4-2)31(38)28(30(37)34-41(39,40)27-17-14-22-8-5-6-9-23(22)20-27)18-21-12-15-26(16-13-21)33-29(36)24-10-7-11-25(32)19-24/h5-17,19-20,28H,3-4,18H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyHQMZHCHJVWKFGO-UHFFFAOYSA-N
XLogP5.28
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 55.28
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,N-diethyl-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68504043
N,N-diethyl-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507850
2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68510761
N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide
CID 68512971
N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68511558
(2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 25155945
N,N-diethyl-2-[[4-[(3-methylfuran-2-carbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68503547
N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide
CID 68508801
N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
CID 68507325
2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507261
CID 68510403
CID 68510403
N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide
CID 141229288

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?
The IUPAC name of 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide (CID 68510706) is 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide.
What is the SMILES notation for 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?
The canonical SMILES for 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide is CCN(CC)C(=O)C(Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?
The InChIKey is HQMZHCHJVWKFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O5S/c1-3-35(4-2)31(38)28(30(37)34-41(39,40)27-17-14-22-8-5-6-9-23(22)20-27)18-21-12-15-26(16-13-21)33-29(36)24-10-7-11-25(32)19-24/h5-17,19-20,28H,3-4,18H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?
2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide has a molecular weight of 592.12 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide is sourced from PubChem (CID 68510706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).