1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea

C22H22ClN3O5S3 — CID 118713288

IUPAC1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=S)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C22H22ClN3O5S3/c1-31-19-8-12-20(13-9-19)33(27,28)24-15-14-16-2-10-21(11-3-16)34(29,30)26-22(32)25-18-6-4-17(23)5-7-18/h2-13,24H,14-15H2,1H3,(H2,25,26,32)
InChIKeySROVVUPBCWEROF-UHFFFAOYSA-N
MW540.09 g/mol
LogP3.54
Rot. Bonds9

About 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea

1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea (PubChem CID 118713288) has the molecular formula C22H22ClN3O5S3 and a molecular weight of 540.09 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea
PubChem CID118713288
Molecular FormulaC22H22ClN3O5S3
Molecular Weight540.09 g/mol
Exact Mass539.04
IUPAC Name1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=S)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C22H22ClN3O5S3/c1-31-19-8-12-20(13-9-19)33(27,28)24-15-14-16-2-10-21(11-3-16)34(29,30)26-22(32)25-18-6-4-17(23)5-7-18/h2-13,24H,14-15H2,1H3,(H2,25,26,32)
InChIKeySROVVUPBCWEROF-UHFFFAOYSA-N
XLogP3.54
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid
CID 174393157
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 27646822
4-hydrazinyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 19844131
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)benzenesulfonamide
CID 61380567
N-[4-[4-(4-methoxyphenyl)butylsulfamoyl]phenyl]acetamide
CID 110288838
4-ethylsulfonyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 55915922
4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 110316621
(4-bromophenyl)-[2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethyl]sulfamic acid
CID 174393155
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678912
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
CID 155549838

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea (CID 118713288) is 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea is COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=S)Nc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea?
The InChIKey is SROVVUPBCWEROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S3/c1-31-19-8-12-20(13-9-19)33(27,28)24-15-14-16-2-10-21(11-3-16)34(29,30)26-22(32)25-18-6-4-17(23)5-7-18/h2-13,24H,14-15H2,1H3,(H2,25,26,32).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea?
1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea has a molecular weight of 540.09 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea is sourced from PubChem (CID 118713288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).