N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide

C19H15ClN6O4S2 — CID 101019987

IUPACN-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(C)n2nc(Sc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])nc2n1
InChIInChI=1S/C19H15ClN6O4S2/c1-11-9-12(2)25-18(21-11)22-19(23-25)31-17-8-7-15(10-16(17)26(27)28)32(29,30)24-14-5-3-13(20)4-6-14/h3-10,24H,1-2H3
InChIKeyYQCQSORTTZGKSN-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.25
Rot. Bonds6

About N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide

N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide (PubChem CID 101019987) has the molecular formula C19H15ClN6O4S2 and a molecular weight of 490.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide
PubChem CID101019987
Molecular FormulaC19H15ClN6O4S2
Molecular Weight490.95 g/mol
Exact Mass490.03
IUPAC NameN-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(C)n2nc(Sc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])nc2n1
InChIInChI=1S/C19H15ClN6O4S2/c1-11-9-12(2)25-18(21-11)22-19(23-25)31-17-8-7-15(10-16(17)26(27)28)32(29,30)24-14-5-3-13(20)4-6-14/h3-10,24H,1-2H3
InChIKeyYQCQSORTTZGKSN-UHFFFAOYSA-N
XLogP4.25
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.25
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide (CID 101019987) is N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide is Cc1cc(C)n2nc(Sc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])nc2n1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide?
The InChIKey is YQCQSORTTZGKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O4S2/c1-11-9-12(2)25-18(21-11)22-19(23-25)31-17-8-7-15(10-16(17)26(27)28)32(29,30)24-14-5-3-13(20)4-6-14/h3-10,24H,1-2H3.
What are the key properties of N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide?
N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide has a molecular weight of 490.95 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 101019987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).