4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C16H24N4O4S2 — CID 57397042

IUPAC4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1cc(Cc2n[nH]c(=S)n2C(C)C)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C16H24N4O4S2/c1-10(2)20-15(17-18-16(20)25)8-11-7-12(23-5)13(24-6)9-14(11)26(21,22)19(3)4/h7,9-10H,8H2,1-6H3,(H,18,25)
InChIKeyQOBSAYOHMJYPTI-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.38
Rot. Bonds7

About 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 57397042) has the molecular formula C16H24N4O4S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID57397042
Molecular FormulaC16H24N4O4S2
Molecular Weight400.53 g/mol
Exact Mass400.12
IUPAC Name4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1cc(Cc2n[nH]c(=S)n2C(C)C)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C16H24N4O4S2/c1-10(2)20-15(17-18-16(20)25)8-11-7-12(23-5)13(24-6)9-14(11)26(21,22)19(3)4/h7,9-10H,8H2,1-6H3,(H,18,25)
InChIKeyQOBSAYOHMJYPTI-UHFFFAOYSA-N
XLogP2.38
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 57397042) is 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is COc1cc(Cc2n[nH]c(=S)n2C(C)C)c(S(=O)(=O)N(C)C)cc1OC.
What is the InChIKey of 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is QOBSAYOHMJYPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S2/c1-10(2)20-15(17-18-16(20)25)8-11-7-12(23-5)13(24-6)9-14(11)26(21,22)19(3)4/h7,9-10H,8H2,1-6H3,(H,18,25).
What are the key properties of 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 400.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N,N-dimethyl-2-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 57397042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).