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

C16H14ClN3O4S — CID 53441852

IUPAC3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14ClN3O4S/c1-2-24-15-8-7-13(25(17,22)23)9-14(15)20-16(21)19-12-5-3-11(10-18)4-6-12/h3-9H,2H2,1H3,(H2,19,20,21)
InChIKeyNHIPOVDHFOOBNS-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.53
Rot. Bonds5

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

3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride (PubChem CID 53441852) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
PubChem CID53441852
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14ClN3O4S/c1-2-24-15-8-7-13(25(17,22)23)9-14(15)20-16(21)19-12-5-3-11(10-18)4-6-12/h3-9H,2H2,1H3,(H2,19,20,21)
InChIKeyNHIPOVDHFOOBNS-UHFFFAOYSA-N
XLogP3.53
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride?
The IUPAC name of 3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride (CID 53441852) is 3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride?
The canonical SMILES for 3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride is CCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride?
The InChIKey is NHIPOVDHFOOBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-2-24-15-8-7-13(25(17,22)23)9-14(15)20-16(21)19-12-5-3-11(10-18)4-6-12/h3-9H,2H2,1H3,(H2,19,20,21).
What are the key properties of 3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride?
3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride has a molecular weight of 379.83 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride is sourced from PubChem (CID 53441852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).