5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide

C24H33N3O7S — CID 141452107

IUPAC5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide
SMILESCCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c(S(C)(=O)=O)cc2OCC)ccc1OCC
InChIInChI=1S/C24H33N3O7S/c1-6-25-23(28)18-13-17(10-11-19(18)32-7-2)27-24(29)26-15-16-12-21(34-9-4)22(35(5,30)31)14-20(16)33-8-3/h10-14H,6-9,15H2,1-5H3,(H,25,28)(H2,26,27,29)
InChIKeyBHCGNSKJUIAMNK-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.36
Rot. Bonds12

About 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide

5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide (PubChem CID 141452107) has the molecular formula C24H33N3O7S and a molecular weight of 507.61 g/mol. Its IUPAC name is 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide.

Molecular Properties

Compound Name5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide
PubChem CID141452107
Molecular FormulaC24H33N3O7S
Molecular Weight507.61 g/mol
Exact Mass507.20
IUPAC Name5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide
SMILESCCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c(S(C)(=O)=O)cc2OCC)ccc1OCC
InChIInChI=1S/C24H33N3O7S/c1-6-25-23(28)18-13-17(10-11-19(18)32-7-2)27-24(29)26-15-16-12-21(34-9-4)22(35(5,30)31)14-20(16)33-8-3/h10-14H,6-9,15H2,1-5H3,(H,25,28)(H2,26,27,29)
InChIKeyBHCGNSKJUIAMNK-UHFFFAOYSA-N
XLogP3.36
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid
CID 175295698
5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide
CID 141452117
(2,5-diethoxy-4-methylsulfonylphenyl)methylurea
CID 174787253
5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide
CID 141452215
5-amino-2-ethoxy-N-ethylbenzamide
CID 28689994
N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide
CID 72701282
1-[(4-amino-2,5-diethoxyphenyl)methyl]-3-(3-bromophenyl)urea
CID 141452136
2-[(3,4-diethoxyphenyl)carbamoylamino]acetic acid
CID 18072393
1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869935
1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea
CID 54903739
sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride
CID 173494908
1-(3-ethoxy-4-methylphenyl)-3-(2-methoxyethyl)urea
CID 56824215

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide?
The IUPAC name of 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide (CID 141452107) is 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide.
What is the SMILES notation for 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide?
The canonical SMILES for 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide is CCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c(S(C)(=O)=O)cc2OCC)ccc1OCC.
What is the InChIKey of 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide?
The InChIKey is BHCGNSKJUIAMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O7S/c1-6-25-23(28)18-13-17(10-11-19(18)32-7-2)27-24(29)26-15-16-12-21(34-9-4)22(35(5,30)31)14-20(16)33-8-3/h10-14H,6-9,15H2,1-5H3,(H,25,28)(H2,26,27,29).
What are the key properties of 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide?
5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide has a molecular weight of 507.61 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide is sourced from PubChem (CID 141452107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).