N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide

C14H14N2O3S2 — CID 103415474

IUPACN-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(C#CCCO)cc2)s1
InChIInChI=1S/C14H14N2O3S2/c1-11-15-10-14(20-11)21(18,19)16-13-7-5-12(6-8-13)4-2-3-9-17/h5-8,10,16-17H,3,9H2,1H3
InChIKeyDSRKGOPDDKMMQX-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.99
Rot. Bonds4

About N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide

N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103415474) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103415474
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(C#CCCO)cc2)s1
InChIInChI=1S/C14H14N2O3S2/c1-11-15-10-14(20-11)21(18,19)16-13-7-5-12(6-8-13)4-2-3-9-17/h5-8,10,16-17H,3,9H2,1H3
InChIKeyDSRKGOPDDKMMQX-UHFFFAOYSA-N
XLogP1.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 103415474) is N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)Nc2ccc(C#CCCO)cc2)s1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is DSRKGOPDDKMMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-11-15-10-14(20-11)21(18,19)16-13-7-5-12(6-8-13)4-2-3-9-17/h5-8,10,16-17H,3,9H2,1H3.
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 322.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103415474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).