N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide

C17H20N2O5S2 — CID 9172416

IUPACN,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S2/c1-4-18(5-2)26(22,23)15-10-11-17(16(12-15)19(20)21)25-14-8-6-13(24-3)7-9-14/h6-12H,4-5H2,1-3H3
InChIKeyKAQRAFCTGOGJPB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.79
Rot. Bonds8

About N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide

N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide (PubChem CID 9172416) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
PubChem CID9172416
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC NameN,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S2/c1-4-18(5-2)26(22,23)15-10-11-17(16(12-15)19(20)21)25-14-8-6-13(24-3)7-9-14/h6-12H,4-5H2,1-3H3
InChIKeyKAQRAFCTGOGJPB-UHFFFAOYSA-N
XLogP3.79
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
CID 9340096
N,N-diethyl-4-(4-methylpyrimidin-2-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 9332483
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 24623898
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide (CID 9172416) is N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Sc2ccc(OC)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide?
The InChIKey is KAQRAFCTGOGJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-4-18(5-2)26(22,23)15-10-11-17(16(12-15)19(20)21)25-14-8-6-13(24-3)7-9-14/h6-12H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide?
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9172416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).