4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide

C12H16ClN3O3S2 — CID 168639882

IUPAC4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCS1)c1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C12H16ClN3O3S2/c13-7-10(17)8-15-9-1-3-11(4-2-9)21(18,19)16-12-14-5-6-20-12/h1-4,10,15,17H,5-8H2,(H,14,16)
InChIKeyJRNGKISWAOOKDF-UHFFFAOYSA-N
MW349.87 g/mol
LogP1.08
Rot. Bonds6

About 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide

4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 168639882) has the molecular formula C12H16ClN3O3S2 and a molecular weight of 349.87 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID168639882
Molecular FormulaC12H16ClN3O3S2
Molecular Weight349.87 g/mol
Exact Mass349.03
IUPAC Name4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCS1)c1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C12H16ClN3O3S2/c13-7-10(17)8-15-9-1-3-11(4-2-9)21(18,19)16-12-14-5-6-20-12/h1-4,10,15,17H,5-8H2,(H,14,16)
InChIKeyJRNGKISWAOOKDF-UHFFFAOYSA-N
XLogP1.08
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfamoyl)phenyl]formamide
CID 168652188
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-iodobenzenesulfonamide
CID 70999018
4-[(3-chloro-2-hydroxypropyl)amino]-N-ethylbenzenesulfonamide
CID 168637442
N-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylsulfamoyl)phenyl]acetamide
CID 156601231
4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 168638523
1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol
CID 168640286
2-(7-chloroindol-1-yl)-N-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 66908506
3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide
CID 168637649
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-anilino-3-chloropropan-2-ol
CID 3640254
2,4-dichloro-N-(4,5-dihydro-1,3-thiazol-2-yl)-5-methylbenzenesulfonamide
CID 163351549
2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 168639283

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide (CID 168639882) is 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(NC1=NCCS1)c1ccc(NCC(O)CCl)cc1.
What is the InChIKey of 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JRNGKISWAOOKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S2/c13-7-10(17)8-15-9-1-3-11(4-2-9)21(18,19)16-12-14-5-6-20-12/h1-4,10,15,17H,5-8H2,(H,14,16).
What are the key properties of 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 349.87 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxypropyl)amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 168639882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).