2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide

C27H31ClN2O4S — CID 30214045

IUPAC2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(OC(C)C)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN2O4S/c1-20(2)34-25-14-8-22(9-15-25)5-4-18-29-27(31)19-30(24-12-10-23(28)11-13-24)35(32,33)26-16-6-21(3)7-17-26/h6-17,20H,4-5,18-19H2,1-3H3,(H,29,31)
InChIKeyNVTRMNNUODJKFF-UHFFFAOYSA-N
MW515.08 g/mol
LogP5.38
Rot. Bonds11

About 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide

2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (PubChem CID 30214045) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
PubChem CID30214045
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC Name2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(OC(C)C)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN2O4S/c1-20(2)34-25-14-8-22(9-15-25)5-4-18-29-27(31)19-30(24-12-10-23(28)11-13-24)35(32,33)26-16-6-21(3)7-17-26/h6-17,20H,4-5,18-19H2,1-3H3,(H,29,31)
InChIKeyNVTRMNNUODJKFF-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
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-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 30211254
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30251563
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30228923
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 30210904
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 43897807
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30214103
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 30206906
N-[3-(4-chlorophenyl)propyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30226858
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30201233
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43896909
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30215078
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 43896584

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?
The IUPAC name of 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (CID 30214045) is 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?
The canonical SMILES for 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(OC(C)C)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?
The InChIKey is NVTRMNNUODJKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-20(2)34-25-14-8-22(9-15-25)5-4-18-29-27(31)19-30(24-12-10-23(28)11-13-24)35(32,33)26-16-6-21(3)7-17-26/h6-17,20H,4-5,18-19H2,1-3H3,(H,29,31).
What are the key properties of 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide has a molecular weight of 515.08 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is sourced from PubChem (CID 30214045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).