N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C26H28ClN3O6S2 — CID 43898030

IUPACN-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCCCSCc1ccccc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H28ClN3O6S2/c1-19-9-11-22(16-23(19)30(32)33)38(34,35)29(24-15-21(27)10-12-25(24)36-2)17-26(31)28-13-6-14-37-18-20-7-4-3-5-8-20/h3-5,7-12,15-16H,6,13-14,17-18H2,1-2H3,(H,28,31)
InChIKeyJICKXWJJBQPXHN-UHFFFAOYSA-N
MW578.11 g/mol
LogP5.20
Rot. Bonds13

About N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 43898030) has the molecular formula C26H28ClN3O6S2 and a molecular weight of 578.11 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID43898030
Molecular FormulaC26H28ClN3O6S2
Molecular Weight578.11 g/mol
Exact Mass577.11
IUPAC NameN-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NCCCSCc1ccccc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H28ClN3O6S2/c1-19-9-11-22(16-23(19)30(32)33)38(34,35)29(24-15-21(27)10-12-25(24)36-2)17-26(31)28-13-6-14-37-18-20-7-4-3-5-8-20/h3-5,7-12,15-16H,6,13-14,17-18H2,1-2H3,(H,28,31)
InChIKeyJICKXWJJBQPXHN-UHFFFAOYSA-N
XLogP5.20
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.11
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345499
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 43898010
N-(2-benzylbutyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43898044
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51345504
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51345505
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43896531
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 43882120
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 51345480
N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132758073
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 126276520
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2948060

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 43898030) is N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(Cl)cc1N(CC(=O)NCCCSCc1ccccc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is JICKXWJJBQPXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6S2/c1-19-9-11-22(16-23(19)30(32)33)38(34,35)29(24-15-21(27)10-12-25(24)36-2)17-26(31)28-13-6-14-37-18-20-7-4-3-5-8-20/h3-5,7-12,15-16H,6,13-14,17-18H2,1-2H3,(H,28,31).
What are the key properties of N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 578.11 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43898030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).