N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide

C27H29ClN2O5S — CID 99952852

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C27H29ClN2O5S/c1-27(2,3)20-11-9-18(10-12-20)26(32)19-7-6-8-21(15-19)29-25(31)17-30(36(5,33)34)22-13-14-24(35-4)23(28)16-22/h6-16H,17H2,1-5H3,(H,29,31)
InChIKeyVIJFNCDVCRTWGJ-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.28
Rot. Bonds8

About N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide (PubChem CID 99952852) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
PubChem CID99952852
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C27H29ClN2O5S/c1-27(2,3)20-11-9-18(10-12-20)26(32)19-7-6-8-21(15-19)29-25(31)17-30(36(5,33)34)22-13-14-24(35-4)23(28)16-22/h6-16H,17H2,1-5H3,(H,29,31)
InChIKeyVIJFNCDVCRTWGJ-UHFFFAOYSA-N
XLogP5.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 92672616
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 28572319
4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902609
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 43908434
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 99949486
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(4-chlorophenyl)acetamide
CID 1102424
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 30307573
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 43900631
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 92679349
N-(3-acetylphenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 126032035
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 43902069
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide (CID 99952852) is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is VIJFNCDVCRTWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-27(2,3)20-11-9-18(10-12-20)26(32)19-7-6-8-21(15-19)29-25(31)17-30(36(5,33)34)22-13-14-24(35-4)23(28)16-22/h6-16H,17H2,1-5H3,(H,29,31).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 529.06 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 99952852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).