3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate

C14H17ClN2O5S3 — CID 87546687

IUPAC3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCCOS(C)(=O)=O)cs1
InChIInChI=1S/C14H17ClN2O5S3/c1-10-12(15)6-3-7-13(10)25(20,21)17-14-16-11(9-23-14)5-4-8-22-24(2,18)19/h3,6-7,9H,4-5,8H2,1-2H3,(H,16,17)
InChIKeyHBNANTYKOKNNMC-UHFFFAOYSA-N
MW424.95 g/mol
LogP2.81
Rot. Bonds8

About 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate

3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate (PubChem CID 87546687) has the molecular formula C14H17ClN2O5S3 and a molecular weight of 424.95 g/mol. Its IUPAC name is 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate
PubChem CID87546687
Molecular FormulaC14H17ClN2O5S3
Molecular Weight424.95 g/mol
Exact Mass424.00
IUPAC Name3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCCOS(C)(=O)=O)cs1
InChIInChI=1S/C14H17ClN2O5S3/c1-10-12(15)6-3-7-13(10)25(20,21)17-14-16-11(9-23-14)5-4-8-22-24(2,18)19/h3,6-7,9H,4-5,8H2,1-2H3,(H,16,17)
InChIKeyHBNANTYKOKNNMC-UHFFFAOYSA-N
XLogP2.81
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[4-(2-methoxyethyl)-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 87546416
N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide
CID 11292384
3-chloro-2-methyl-N-[4-[2-(methylamino)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 87546782
3-chloro-N-[4-[3-(2-hydroxyethylamino)propyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 87546948
sodium;3-chloro-2-methyl-N-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydride
CID 162109566
3-chloro-N-[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 87757253
2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide
CID 87545717
3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159114145
3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 11560410
2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 10111686
N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 87546885
3-chloro-N-[4-(2-cyclopentyl-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11689878

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate?
The IUPAC name of 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate (CID 87546687) is 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate?
The canonical SMILES for 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCCOS(C)(=O)=O)cs1.
What is the InChIKey of 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate?
The InChIKey is HBNANTYKOKNNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5S3/c1-10-12(15)6-3-7-13(10)25(20,21)17-14-16-11(9-23-14)5-4-8-22-24(2,18)19/h3,6-7,9H,4-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate?
3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate has a molecular weight of 424.95 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate is sourced from PubChem (CID 87546687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).