4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide

C28H33N3O4S — CID 94013317

IUPAC4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide
SMILESCC[C@@H](C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C28H33N3O4S/c1-6-25(31(36(5,34)35)24-13-8-7-9-14-24)27(33)30-23-12-10-11-22(19-23)29-26(32)20-15-17-21(18-16-20)28(2,3)4/h7-19,25H,6H2,1-5H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyKAQTXTCOKGRGCC-VWLOTQADSA-N
MW507.66 g/mol
LogP5.42
Rot. Bonds8

About 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide

4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide (PubChem CID 94013317) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide
PubChem CID94013317
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide
SMILESCC[C@@H](C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C28H33N3O4S/c1-6-25(31(36(5,34)35)24-13-8-7-9-14-24)27(33)30-23-12-10-11-22(19-23)29-26(32)20-15-17-21(18-16-20)28(2,3)4/h7-19,25H,6H2,1-5H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyKAQTXTCOKGRGCC-VWLOTQADSA-N
XLogP5.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(methoxymethyl)phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 133229425
(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 93487520
4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide
CID 99956067
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 132668305
2-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 132662341
4-tert-butyl-N-[3-[2-(3-methylphenoxy)butanoylamino]phenyl]benzamide
CID 17232344
4-tert-butyl-N-[3-[[(2R)-2-naphthalen-1-yloxybutanoyl]amino]phenyl]benzamide
CID 94027963
4-tert-butyl-N-[3-(2-naphthalen-2-yloxybutanoylamino)phenyl]benzamide
CID 46770841
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
N-(3-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 53284207
ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 93488458
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide
CID 99939703

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide (CID 94013317) is 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide is CC[C@@H](C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide?
The InChIKey is KAQTXTCOKGRGCC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-6-25(31(36(5,34)35)24-13-8-7-9-14-24)27(33)30-23-12-10-11-22(19-23)29-26(32)20-15-17-21(18-16-20)28(2,3)4/h7-19,25H,6H2,1-5H3,(H,29,32)(H,30,33)/t25-/m0/s1.
What are the key properties of 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide?
4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide has a molecular weight of 507.66 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide is sourced from PubChem (CID 94013317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).