N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C23H23N3O5S2 — CID 2278637

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCc1ccc(SCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H23N3O5S2/c1-18-11-13-20(14-12-18)32-16-15-24-23(27)17-25(19-7-3-2-4-8-19)33(30,31)22-10-6-5-9-21(22)26(28)29/h2-14H,15-17H2,1H3,(H,24,27)
InChIKeyXXHQCVQRWPYLBI-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.01
Rot. Bonds10

About N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 2278637) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID2278637
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCc1ccc(SCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H23N3O5S2/c1-18-11-13-20(14-12-18)32-16-15-24-23(27)17-25(19-7-3-2-4-8-19)33(30,31)22-10-6-5-9-21(22)26(28)29/h2-14H,15-17H2,1H3,(H,24,27)
InChIKeyXXHQCVQRWPYLBI-UHFFFAOYSA-N
XLogP4.01
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889864
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345091
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51344863
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2176573
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217353
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344104
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344397
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344954
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556
N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 126032316

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 2278637) is N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is Cc1ccc(SCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is XXHQCVQRWPYLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-18-11-13-20(14-12-18)32-16-15-24-23(27)17-25(19-7-3-2-4-8-19)33(30,31)22-10-6-5-9-21(22)26(28)29/h2-14H,15-17H2,1H3,(H,24,27).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 485.59 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2278637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).