2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide

C16H15ClN4O7S — CID 23152128

IUPAC2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide
SMILESCOc1cc(OC)nc(OCC#CCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C16H15ClN4O7S/c1-26-14-10-15(27-2)20-16(19-14)28-8-4-3-7-18-29(24,25)13-9-11(21(22)23)5-6-12(13)17/h5-6,9-10,18H,7-8H2,1-2H3
InChIKeyYZXCEZFISGMNTE-UHFFFAOYSA-N
MW442.84 g/mol
LogP1.42
Rot. Bonds8

About 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide

2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide (PubChem CID 23152128) has the molecular formula C16H15ClN4O7S and a molecular weight of 442.84 g/mol. Its IUPAC name is 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide
PubChem CID23152128
Molecular FormulaC16H15ClN4O7S
Molecular Weight442.84 g/mol
Exact Mass442.03
IUPAC Name2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide
SMILESCOc1cc(OC)nc(OCC#CCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C16H15ClN4O7S/c1-26-14-10-15(27-2)20-16(19-14)28-8-4-3-7-18-29(24,25)13-9-11(21(22)23)5-6-12(13)17/h5-6,9-10,18H,7-8H2,1-2H3
InChIKeyYZXCEZFISGMNTE-UHFFFAOYSA-N
XLogP1.42
TPSA142.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.84
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90575732
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106415861
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
CID 23152088

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide (CID 23152128) is 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide is COc1cc(OC)nc(OCC#CCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide?
The InChIKey is YZXCEZFISGMNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O7S/c1-26-14-10-15(27-2)20-16(19-14)28-8-4-3-7-18-29(24,25)13-9-11(21(22)23)5-6-12(13)17/h5-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide has a molecular weight of 442.84 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23152128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).