3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride

C16H16ClN3O5S — CID 53441851

IUPAC3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H16ClN3O5S/c1-2-25-14-8-7-12(26(17,23)24)9-13(14)20-16(22)19-11-5-3-10(4-6-11)15(18)21/h3-9H,2H2,1H3,(H2,18,21)(H2,19,20,22)
InChIKeyADOMHWYFZLKIRI-UHFFFAOYSA-N
MW397.84 g/mol
LogP2.76
Rot. Bonds6

About 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride

3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride (PubChem CID 53441851) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
PubChem CID53441851
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H16ClN3O5S/c1-2-25-14-8-7-12(26(17,23)24)9-13(14)20-16(22)19-11-5-3-10(4-6-11)15(18)21/h3-9H,2H2,1H3,(H2,18,21)(H2,19,20,22)
InChIKeyADOMHWYFZLKIRI-UHFFFAOYSA-N
XLogP2.76
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
CID 53441852
4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride
CID 2758788
4-[(4-ethoxy-3-fluorophenyl)sulfonylamino]benzamide
CID 110758104
4-[[4-ethoxy-3-(hydroxymethyl)phenyl]sulfamoyl]benzamide
CID 47059390
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzamide
CID 43890408
4-[(4-acetylphenyl)carbamoylamino]benzenesulfonyl chloride
CID 2756280
3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride
CID 98463977
4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108869615
1-(2-ethoxyphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 2209483
1-(4-ethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 27870041
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride?
The IUPAC name of 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride (CID 53441851) is 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride?
The canonical SMILES for 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride is CCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride?
The InChIKey is ADOMHWYFZLKIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-2-25-14-8-7-12(26(17,23)24)9-13(14)20-16(22)19-11-5-3-10(4-6-11)15(18)21/h3-9H,2H2,1H3,(H2,18,21)(H2,19,20,22).
What are the key properties of 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride?
3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride has a molecular weight of 397.84 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride is sourced from PubChem (CID 53441851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).