2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide

C16H13ClN4O4S2 — CID 121122452

IUPAC2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1nc(-c2cccnc2)sc1CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H13ClN4O4S2/c1-10-14(26-16(20-10)11-3-2-6-18-8-11)9-19-27(24,25)15-7-12(21(22)23)4-5-13(15)17/h2-8,19H,9H2,1H3
InChIKeyWSDBDIJIWWXWAY-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.55
Rot. Bonds6

About 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide

2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide (PubChem CID 121122452) has the molecular formula C16H13ClN4O4S2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide
PubChem CID121122452
Molecular FormulaC16H13ClN4O4S2
Molecular Weight424.89 g/mol
Exact Mass424.01
IUPAC Name2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1nc(-c2cccnc2)sc1CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H13ClN4O4S2/c1-10-14(26-16(20-10)11-3-2-6-18-8-11)9-19-27(24,25)15-7-12(21(22)23)4-5-13(15)17/h2-8,19H,9H2,1H3
InChIKeyWSDBDIJIWWXWAY-UHFFFAOYSA-N
XLogP3.55
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122441
2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide
CID 121121781
3,4-dimethyl-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122416
3,5-dimethyl-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122475
N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]quinoline-8-sulfonamide
CID 121122496
2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide
CID 121121924
5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122443
4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122432
2,5-dichloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzamide
CID 121122024
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106415861
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethyl]benzenesulfonamide
CID 7207713

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide (CID 121122452) is 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide is Cc1nc(-c2cccnc2)sc1CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide?
The InChIKey is WSDBDIJIWWXWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4S2/c1-10-14(26-16(20-10)11-3-2-6-18-8-11)9-19-27(24,25)15-7-12(21(22)23)4-5-13(15)17/h2-8,19H,9H2,1H3.
What are the key properties of 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide has a molecular weight of 424.89 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 121122452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).