N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C27H31ClN2O4S — CID 71022482

IUPACN-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCCCOc1cccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H31ClN2O4S/c1-4-5-16-34-23-9-6-8-22(17-23)18-29-27(31)19-30(26-11-7-10-25(28)21(26)3)35(32,33)24-14-12-20(2)13-15-24/h6-15,17H,4-5,16,18-19H2,1-3H3,(H,29,31)
InChIKeyXTMNAUQXAQAEIM-UHFFFAOYSA-N
MW515.08 g/mol
LogP5.65
Rot. Bonds11

About N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 71022482) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID71022482
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC NameN-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCCCOc1cccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H31ClN2O4S/c1-4-5-16-34-23-9-6-8-22(17-23)18-29-27(31)19-30(26-11-7-10-25(28)21(26)3)35(32,33)24-14-12-20(2)13-15-24/h6-15,17H,4-5,16,18-19H2,1-3H3,(H,29,31)
InChIKeyXTMNAUQXAQAEIM-UHFFFAOYSA-N
XLogP5.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306359
(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009706
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28634112
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propylacetamide
CID 53279464
N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30306995
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306762
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-nitrosophenyl)methyl]acetamide
CID 89196822
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30307385
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 71022482) is N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is CCCCOc1cccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is XTMNAUQXAQAEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-4-5-16-34-23-9-6-8-22(17-23)18-29-27(31)19-30(26-11-7-10-25(28)21(26)3)35(32,33)24-14-12-20(2)13-15-24/h6-15,17H,4-5,16,18-19H2,1-3H3,(H,29,31).
What are the key properties of N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 515.08 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 71022482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).