[5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

C14H13ClN4O2S2 — CID 155560147

IUPAC[5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCn1cc(-c2cc(Cl)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIInChI=1S/C14H13ClN4O2S2/c1-19-8-10(6-18-19)9-2-11(15)4-12(3-9)23(20,21)14-7-17-13(5-16)22-14/h2-4,6-8H,5,16H2,1H3
InChIKeyXTAMVYHLXKZXTB-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.49
Rot. Bonds4

About [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

[5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (PubChem CID 155560147) has the molecular formula C14H13ClN4O2S2 and a molecular weight of 368.87 g/mol. Its IUPAC name is [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
PubChem CID155560147
Molecular FormulaC14H13ClN4O2S2
Molecular Weight368.87 g/mol
Exact Mass368.02
IUPAC Name[5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCn1cc(-c2cc(Cl)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIInChI=1S/C14H13ClN4O2S2/c1-19-8-10(6-18-19)9-2-11(15)4-12(3-9)23(20,21)14-7-17-13(5-16)22-14/h2-4,6-8H,5,16H2,1H3
InChIKeyXTAMVYHLXKZXTB-UHFFFAOYSA-N
XLogP2.49
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (CID 155560147) is [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is Cn1cc(-c2cc(Cl)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.
What is the InChIKey of [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is XTAMVYHLXKZXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S2/c1-19-8-10(6-18-19)9-2-11(15)4-12(3-9)23(20,21)14-7-17-13(5-16)22-14/h2-4,6-8H,5,16H2,1H3.
What are the key properties of [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
[5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 368.87 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-chloro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 155560147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).