2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide

C19H22N4O5S3 — CID 175979030

IUPAC2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccccc1-c1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1CO
InChIInChI=1S/C19H22N4O5S3/c1-12(2)23-31(27,28)17-6-4-3-5-15(17)18-16(11-24)29-19(22-18)21-13-7-9-14(10-8-13)30(20,25)26/h3-10,12,23-24H,11H2,1-2H3,(H,21,22)(H2,20,25,26)
InChIKeyUNNUQPQEALNYAD-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.38
Rot. Bonds8

About 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide

2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 175979030) has the molecular formula C19H22N4O5S3 and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide
PubChem CID175979030
Molecular FormulaC19H22N4O5S3
Molecular Weight482.61 g/mol
Exact Mass482.08
IUPAC Name2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccccc1-c1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1CO
InChIInChI=1S/C19H22N4O5S3/c1-12(2)23-31(27,28)17-6-4-3-5-15(17)18-16(11-24)29-19(22-18)21-13-7-9-14(10-8-13)30(20,25)26/h3-10,12,23-24H,11H2,1-2H3,(H,21,22)(H2,20,25,26)
InChIKeyUNNUQPQEALNYAD-UHFFFAOYSA-N
XLogP2.38
TPSA151.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 164587760
4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid
CID 164587766
4-[(5-acetyl-4-amino-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 141008632
4-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 14700316
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 79126584
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2107113
N-propan-2-yl-2-(pyridin-4-ylamino)benzenesulfonamide
CID 135368815
2-(1-amino-3-hydroxypropan-2-yl)-N-propan-2-ylbenzenesulfonamide
CID 55161343
2-hydroxy-3-[2-(propan-2-ylsulfamoyl)anilino]propanamide
CID 106170761
3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 22911963
2-(4-sulfamoylphenoxy)ethyl 2-anilinothieno[2,3-d][1,3]thiazole-5-carboxylate
CID 34295762
4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 11688636

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide (CID 175979030) is 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccccc1-c1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1CO.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is UNNUQPQEALNYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S3/c1-12(2)23-31(27,28)17-6-4-3-5-15(17)18-16(11-24)29-19(22-18)21-13-7-9-14(10-8-13)30(20,25)26/h3-10,12,23-24H,11H2,1-2H3,(H,21,22)(H2,20,25,26).
What are the key properties of 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide?
2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 482.61 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 175979030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).