2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide

C28H33N3O4S — CID 100608134

IUPAC2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H33N3O4S/c1-20-17-21(2)19-24(18-20)31(36(4,34)35)16-10-15-27(32)30-26-14-9-8-13-25(26)28(33)29-22(3)23-11-6-5-7-12-23/h5-9,11-14,17-19,22H,10,15-16H2,1-4H3,(H,29,33)(H,30,32)/t22-/m0/s1
InChIKeyJBKNTDSRFPSUTI-QFIPXVFZSA-N
MW507.66 g/mol
LogP4.98
Rot. Bonds10

About 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide

2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 100608134) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID100608134
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H33N3O4S/c1-20-17-21(2)19-24(18-20)31(36(4,34)35)16-10-15-27(32)30-26-14-9-8-13-25(26)28(33)29-22(3)23-11-6-5-7-12-23/h5-9,11-14,17-19,22H,10,15-16H2,1-4H3,(H,29,33)(H,30,32)/t22-/m0/s1
InChIKeyJBKNTDSRFPSUTI-QFIPXVFZSA-N
XLogP4.98
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 125052952
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylphenyl)butanamide
CID 100607353
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 4316415
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126126843
4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172688
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
CID 21367609
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133160858
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118
2-(hexanoylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 9240215
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126125465
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133201653

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide (CID 100608134) is 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide is Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is JBKNTDSRFPSUTI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-20-17-21(2)19-24(18-20)31(36(4,34)35)16-10-15-27(32)30-26-14-9-8-13-25(26)28(33)29-22(3)23-11-6-5-7-12-23/h5-9,11-14,17-19,22H,10,15-16H2,1-4H3,(H,29,33)(H,30,32)/t22-/m0/s1.
What are the key properties of 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide?
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 507.66 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 100608134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).