3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride

C16H11ClFN5O3S — CID 88993280

IUPAC3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride
SMILESCc1nc(NC(=O)c2ccc(S(=O)(=O)F)cc2Cl)nc(-c2ccccn2)n1
InChIInChI=1S/C16H11ClFN5O3S/c1-9-20-14(13-4-2-3-7-19-13)22-16(21-9)23-15(24)11-6-5-10(8-12(11)17)27(18,25)26/h2-8H,1H3,(H,20,21,22,23,24)
InChIKeyBMQXWELNNAHSKQ-UHFFFAOYSA-N
MW407.81 g/mol
LogP2.81
Rot. Bonds4

About 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride

3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride (PubChem CID 88993280) has the molecular formula C16H11ClFN5O3S and a molecular weight of 407.81 g/mol. Its IUPAC name is 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride
PubChem CID88993280
Molecular FormulaC16H11ClFN5O3S
Molecular Weight407.81 g/mol
Exact Mass407.03
IUPAC Name3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride
SMILESCc1nc(NC(=O)c2ccc(S(=O)(=O)F)cc2Cl)nc(-c2ccccn2)n1
InChIInChI=1S/C16H11ClFN5O3S/c1-9-20-14(13-4-2-3-7-19-13)22-16(21-9)23-15(24)11-6-5-10(8-12(11)17)27(18,25)26/h2-8H,1H3,(H,20,21,22,23,24)
InChIKeyBMQXWELNNAHSKQ-UHFFFAOYSA-N
XLogP2.81
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride (CID 88993280) is 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride is Cc1nc(NC(=O)c2ccc(S(=O)(=O)F)cc2Cl)nc(-c2ccccn2)n1.
What is the InChIKey of 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride?
The InChIKey is BMQXWELNNAHSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O3S/c1-9-20-14(13-4-2-3-7-19-13)22-16(21-9)23-15(24)11-6-5-10(8-12(11)17)27(18,25)26/h2-8H,1H3,(H,20,21,22,23,24).
What are the key properties of 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride?
3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride has a molecular weight of 407.81 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 88993280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).