N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide

C30H35N3O7S2 — CID 43900631

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C30H35N3O7S2/c1-30(2,3)24-10-8-22(9-11-24)29(35)23-6-5-7-25(20-23)31-28(34)21-33(41(4,36)37)26-12-14-27(15-13-26)42(38,39)32-16-18-40-19-17-32/h5-15,20H,16-19,21H2,1-4H3,(H,31,34)
InChIKeyQOTOHUKOOJTQGI-UHFFFAOYSA-N
MW613.76 g/mol
LogP3.64
Rot. Bonds9

About N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide (PubChem CID 43900631) has the molecular formula C30H35N3O7S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
PubChem CID43900631
Molecular FormulaC30H35N3O7S2
Molecular Weight613.76 g/mol
Exact Mass613.19
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C30H35N3O7S2/c1-30(2,3)24-10-8-22(9-11-24)29(35)23-6-5-7-25(20-23)31-28(34)21-33(41(4,36)37)26-12-14-27(15-13-26)42(38,39)32-16-18-40-19-17-32/h5-15,20H,16-19,21H2,1-4H3,(H,31,34)
InChIKeyQOTOHUKOOJTQGI-UHFFFAOYSA-N
XLogP3.64
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 92672616
N-(3-methylsulfanylphenyl)-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30267001
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
N-(4-chlorophenyl)-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30259197
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 99952852
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 99949486
N-[4-(diethylsulfamoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 43900101
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 30307573
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 92679349
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 28633023
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 43908434

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide (CID 43900631) is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
The InChIKey is QOTOHUKOOJTQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S2/c1-30(2,3)24-10-8-22(9-11-24)29(35)23-6-5-7-25(20-23)31-28(34)21-33(41(4,36)37)26-12-14-27(15-13-26)42(38,39)32-16-18-40-19-17-32/h5-15,20H,16-19,21H2,1-4H3,(H,31,34).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide has a molecular weight of 613.76 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide is sourced from PubChem (CID 43900631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).