4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide

C18H17Cl2N3O3S3 — CID 86809667

IUPAC4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C18H17Cl2N3O3S3/c19-7-9-23(10-8-20)29(25,26)14-5-3-13(4-6-14)17(24)22-18-21-15(12-28-18)16-2-1-11-27-16/h1-6,11-12H,7-10H2,(H,21,22,24)
InChIKeyZLDWVHWZXOZBCH-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.59
Rot. Bonds9

About 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide

4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 86809667) has the molecular formula C18H17Cl2N3O3S3 and a molecular weight of 490.46 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
PubChem CID86809667
Molecular FormulaC18H17Cl2N3O3S3
Molecular Weight490.46 g/mol
Exact Mass488.98
IUPAC Name4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C18H17Cl2N3O3S3/c19-7-9-23(10-8-20)29(25,26)14-5-3-13(4-6-14)17(24)22-18-21-15(12-28-18)16-2-1-11-27-16/h1-6,11-12H,7-10H2,(H,21,22,24)
InChIKeyZLDWVHWZXOZBCH-UHFFFAOYSA-N
XLogP4.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide
CID 2322200
4-[benzyl(methyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 5056068
4-(dibutylsulfamoyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3359761
4-(thiophen-2-ylsulfonylamino)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 55376558
4-ethylsulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 7579191
4-(dibutylsulfamoyl)-N-[4-[2-[[4-(dibutylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 4100899
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 3271208
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 55335471
4-(2-methylpiperidin-1-yl)sulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4198033
4-(dipropylsulfamoyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 5066682
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 41363664
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4129034

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide (CID 86809667) is 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide is O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide?
The InChIKey is ZLDWVHWZXOZBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S3/c19-7-9-23(10-8-20)29(25,26)14-5-3-13(4-6-14)17(24)22-18-21-15(12-28-18)16-2-1-11-27-16/h1-6,11-12H,7-10H2,(H,21,22,24).
What are the key properties of 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide?
4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 490.46 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 86809667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).