4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide

C16H15N5O5S2 — CID 16961203

IUPAC4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Sc3nncn3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O5S2/c1-20-10-17-18-16(20)27-12-5-3-11(4-6-12)19-28(24,25)13-7-8-15(26-2)14(9-13)21(22)23/h3-10,19H,1-2H3
InChIKeyHXWHOHQFLLGNNB-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.68
Rot. Bonds7

About 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide

4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 16961203) has the molecular formula C16H15N5O5S2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide
PubChem CID16961203
Molecular FormulaC16H15N5O5S2
Molecular Weight421.46 g/mol
Exact Mass421.05
IUPAC Name4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Sc3nncn3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O5S2/c1-20-10-17-18-16(20)27-12-5-3-11(4-6-12)19-28(24,25)13-7-8-15(26-2)14(9-13)21(22)23/h3-10,19H,1-2H3
InChIKeyHXWHOHQFLLGNNB-UHFFFAOYSA-N
XLogP2.68
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.68
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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Related Compounds

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide
CID 25418619
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 43069570
4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 24656485
3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465638
propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
CID 7999726
4-methoxy-3-nitro-N-(6-pyrazol-1-yl-3-pyridinyl)benzenesulfonamide
CID 36618610
3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide
CID 22203747
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide (CID 16961203) is 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Sc3nncn3C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is HXWHOHQFLLGNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5S2/c1-20-10-17-18-16(20)27-12-5-3-11(4-6-12)19-28(24,25)13-7-8-15(26-2)14(9-13)21(22)23/h3-10,19H,1-2H3.
What are the key properties of 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide?
4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 421.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 16961203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).