N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide

C19H18N2O2S2 — CID 122506051

IUPACN-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2=CC(=S)CC=C2)ccc1-c1cnccc1C
InChIInChI=1S/C19H18N2O2S2/c1-13-8-9-20-12-19(13)18-7-6-15(10-14(18)2)21-25(22,23)17-5-3-4-16(24)11-17/h3,5-12,21H,4H2,1-2H3
InChIKeyJQCADBJOOUACHJ-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.32
Rot. Bonds4

About N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide

N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide (PubChem CID 122506051) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound NameN-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide
PubChem CID122506051
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC NameN-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2=CC(=S)CC=C2)ccc1-c1cnccc1C
InChIInChI=1S/C19H18N2O2S2/c1-13-8-9-20-12-19(13)18-7-6-15(10-14(18)2)21-25(22,23)17-5-3-4-16(24)11-17/h3,5-12,21H,4H2,1-2H3
InChIKeyJQCADBJOOUACHJ-UHFFFAOYSA-N
XLogP4.32
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714005
3-fluoro-N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 56651283
N-[3-methoxy-4-(4-methyl-3-pyridinyl)phenyl]-2,4-dimethylbenzenesulfonamide
CID 66714010
N-[3-methoxy-4-(4-methyl-3-pyridinyl)phenyl]-1-benzofuran-2-sulfonamide
CID 56651977
3,5-dichloro-N-[4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714618
N-[3-(2,2-difluoroethoxy)-4-(4-methyl-3-pyridinyl)phenyl]methanesulfonamide
CID 87120808
4-methoxy-N-[4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714466
N-[4-(4-methyl-3-pyridinyl)phenyl]pyridine-3-sulfonamide
CID 56652325
3-(2-chloro-4-fluorophenyl)-4-methylpyridine
CID 56710047
N-[4-(4-methyl-3-pyridinyl)phenyl]propane-1-sulfonamide
CID 66714284
N-[3-methyl-4-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-3-(4-methyl-3-pyridinyl)pyridin-4-amine
CID 129200562
2,4,6-trimethyl-N-(5H-pyrido[4,3-b]indol-8-yl)benzenesulfonamide
CID 52941468

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide (CID 122506051) is N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide is Cc1cc(NS(=O)(=O)C2=CC(=S)CC=C2)ccc1-c1cnccc1C.
What is the InChIKey of N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is JQCADBJOOUACHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-13-8-9-20-12-19(13)18-7-6-15(10-14(18)2)21-25(22,23)17-5-3-4-16(24)11-17/h3,5-12,21H,4H2,1-2H3.
What are the key properties of N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide?
N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 370.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 122506051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).