N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide

C29H33N3O5S — CID 68511558

IUPACN,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
SMILESCCN(CC)C(=O)C(Cc1ccc(NC(=O)C2(C)CC2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H33N3O5S/c1-4-32(5-2)27(34)25(18-20-10-13-23(14-11-20)30-28(35)29(3)16-17-29)26(33)31-38(36,37)24-15-12-21-8-6-7-9-22(21)19-24/h6-15,19,25H,4-5,16-18H2,1-3H3,(H,30,35)(H,31,33)
InChIKeyMNNUNYUJHYFUTD-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.11
Rot. Bonds10

About N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide

N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide (PubChem CID 68511558) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
PubChem CID68511558
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC NameN,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
SMILESCCN(CC)C(=O)C(Cc1ccc(NC(=O)C2(C)CC2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H33N3O5S/c1-4-32(5-2)27(34)25(18-20-10-13-23(14-11-20)30-28(35)29(3)16-17-29)26(33)31-38(36,37)24-15-12-21-8-6-7-9-22(21)19-24/h6-15,19,25H,4-5,16-18H2,1-3H3,(H,30,35)(H,31,33)
InChIKeyMNNUNYUJHYFUTD-UHFFFAOYSA-N
XLogP4.11
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.11
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-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide
CID 68512971
N,N-diethyl-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507850
(2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 25155945
2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68510761
2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68510706
N,N-diethyl-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68504043
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-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide
CID 141229288
N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide
CID 68508801
2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507261
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
CID 68507325

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide?
The IUPAC name of N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide (CID 68511558) is N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide.
What is the SMILES notation for N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide?
The canonical SMILES for N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide is CCN(CC)C(=O)C(Cc1ccc(NC(=O)C2(C)CC2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide?
The InChIKey is MNNUNYUJHYFUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-4-32(5-2)27(34)25(18-20-10-13-23(14-11-20)30-28(35)29(3)16-17-29)26(33)31-38(36,37)24-15-12-21-8-6-7-9-22(21)19-24/h6-15,19,25H,4-5,16-18H2,1-3H3,(H,30,35)(H,31,33).
What are the key properties of N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide?
N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide has a molecular weight of 535.67 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide is sourced from PubChem (CID 68511558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).