2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide

C11H10ClN3O3S2 — CID 77046639

IUPAC2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCC(=NO)c1csc(NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN3O3S2/c1-7(14-16)9-6-19-11(13-9)15-20(17,18)10-5-3-2-4-8(10)12/h2-6,16H,1H3,(H,13,15)
InChIKeyJNBWVZDNAKVLEE-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.80
Rot. Bonds4

About 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide

2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 77046639) has the molecular formula C11H10ClN3O3S2 and a molecular weight of 331.81 g/mol. Its IUPAC name is 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID77046639
Molecular FormulaC11H10ClN3O3S2
Molecular Weight331.81 g/mol
Exact Mass330.99
IUPAC Name2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCC(=NO)c1csc(NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN3O3S2/c1-7(14-16)9-6-19-11(13-9)15-20(17,18)10-5-3-2-4-8(10)12/h2-6,16H,1H3,(H,13,15)
InChIKeyJNBWVZDNAKVLEE-UHFFFAOYSA-N
XLogP2.80
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 77046639) is 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide is CC(=NO)c1csc(NS(=O)(=O)c2ccccc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is JNBWVZDNAKVLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S2/c1-7(14-16)9-6-19-11(13-9)15-20(17,18)10-5-3-2-4-8(10)12/h2-6,16H,1H3,(H,13,15).
What are the key properties of 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide?
2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 331.81 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 77046639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).