N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide

C15H18N2O5S2 — CID 86931208

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5S2/c1-9-7-13(11(3)23-9)10(2)16-24(20,21)15-6-5-12(22-4)8-14(15)17(18)19/h5-8,10,16H,1-4H3
InChIKeyPSXFKIGQGYUDQS-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.32
Rot. Bonds6

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 86931208) has the molecular formula C15H18N2O5S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID86931208
Molecular FormulaC15H18N2O5S2
Molecular Weight370.45 g/mol
Exact Mass370.07
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5S2/c1-9-7-13(11(3)23-9)10(2)16-24(20,21)15-6-5-12(22-4)8-14(15)17(18)19/h5-8,10,16H,1-4H3
InChIKeyPSXFKIGQGYUDQS-UHFFFAOYSA-N
XLogP3.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
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

4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxybenzenesulfonamide
CID 81241717
4-methoxy-2-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970253
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 96527787

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide (CID 86931208) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)c2cc(C)sc2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is PSXFKIGQGYUDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S2/c1-9-7-13(11(3)23-9)10(2)16-24(20,21)15-6-5-12(22-4)8-14(15)17(18)19/h5-8,10,16H,1-4H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 370.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 86931208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).