1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea

C9H11ClN2O3S2 — CID 44587907

IUPAC1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea
SMILESO=C(NCCS)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H11ClN2O3S2/c10-7-2-1-3-8(6-7)17(14,15)12-9(13)11-4-5-16/h1-3,6,16H,4-5H2,(H2,11,12,13)
InChIKeyYWLFBRWNQUUQLS-UHFFFAOYSA-N
MW294.79 g/mol
LogP1.26
Rot. Bonds4

About 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea

1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea (PubChem CID 44587907) has the molecular formula C9H11ClN2O3S2 and a molecular weight of 294.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea
PubChem CID44587907
Molecular FormulaC9H11ClN2O3S2
Molecular Weight294.79 g/mol
Exact Mass293.99
IUPAC Name1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea
SMILESO=C(NCCS)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H11ClN2O3S2/c10-7-2-1-3-8(6-7)17(14,15)12-9(13)11-4-5-16/h1-3,6,16H,4-5H2,(H2,11,12,13)
InChIKeyYWLFBRWNQUUQLS-UHFFFAOYSA-N
XLogP1.26
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)sulfonyl-3-[2-[2-[(3-chlorophenyl)sulfonylcarbamoylamino]ethoxy]ethyl]urea
CID 44587806
1,3-bis[(3-chlorophenyl)sulfonyl]urea
CID 155928665
(3-chlorophenyl)sulfonylurea
CID 117060605
3-chloro-N-(3-chlorophenyl)sulfonylbenzenesulfonamide
CID 18537457
N-(3-chlorophenyl)sulfonyl-2-methylpropanamide
CID 47269833
1-(3-chlorophenyl)sulfonyl-3-propylthiourea
CID 119088818
N-(3-chlorophenyl)sulfonyl-2,2-dimethylpropanamide
CID 47269831
2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid
CID 67245179
3-chlorobenzenesulfonohydrazide
CID 12924057
N-(3-chlorophenyl)sulfonyl-4-methylpentanamide
CID 47233055
1-[4-bromo-6-[(3-chlorophenyl)sulfonylcarbamoylamino]-2-pyridinyl]-3-(3-chlorophenyl)sulfonylurea
CID 42630115
[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate
CID 24963668

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea (CID 44587907) is 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea is O=C(NCCS)NS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea?
The InChIKey is YWLFBRWNQUUQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S2/c10-7-2-1-3-8(6-7)17(14,15)12-9(13)11-4-5-16/h1-3,6,16H,4-5H2,(H2,11,12,13).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea?
1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea has a molecular weight of 294.79 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea is sourced from PubChem (CID 44587907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).