4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C13H16ClN3O2S2 — CID 106031796

IUPAC4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl
InChIInChI=1S/C13H16ClN3O2S2/c1-9(2)16-8-10-7-11(3-4-12(10)14)21(18,19)17-13-15-5-6-20-13/h3-7,9,16H,8H2,1-2H3,(H,15,17)
InChIKeySEJZWXRQLQLFRL-UHFFFAOYSA-N
MW345.88 g/mol
LogP3.10
Rot. Bonds6

About 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 106031796) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID106031796
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl
InChIInChI=1S/C13H16ClN3O2S2/c1-9(2)16-8-10-7-11(3-4-12(10)14)21(18,19)17-13-15-5-6-20-13/h3-7,9,16H,8H2,1-2H3,(H,15,17)
InChIKeySEJZWXRQLQLFRL-UHFFFAOYSA-N
XLogP3.10
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031898
4-chloro-3-[(cyclopropylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031911
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
4-[2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031784
3-amino-4-ethyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43256868
4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-2-sulfonamide
CID 106031631
4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106059168
N-[[2-chloro-5-(1,3-thiazol-2-ylmethyl)phenyl]methyl]propan-2-amine
CID 114076795
2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide
CID 106031780
5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)pyridine-2-sulfonamide
CID 106031744
2-bromo-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)furan-3-sulfonamide
CID 106031935
4-[1-(ethylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43506679

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 106031796) is 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C)NCc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SEJZWXRQLQLFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S2/c1-9(2)16-8-10-7-11(3-4-12(10)14)21(18,19)17-13-15-5-6-20-13/h3-7,9,16H,8H2,1-2H3,(H,15,17).
What are the key properties of 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 345.88 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 106031796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).