2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide

C22H29N3O4S — CID 2231853

IUPAC2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H29N3O4S/c1-14(2)23-22(27)19-9-7-8-10-20(19)24-21(26)17(5)25(30(6,28)29)18-12-11-15(3)16(4)13-18/h7-14,17H,1-6H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyBIMKNTXKLMNKPO-KRWDZBQOSA-N
MW431.56 g/mol
LogP3.23
Rot. Bonds7

About 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide

2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide (PubChem CID 2231853) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
PubChem CID2231853
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H29N3O4S/c1-14(2)23-22(27)19-9-7-8-10-20(19)24-21(26)17(5)25(30(6,28)29)18-12-11-15(3)16(4)13-18/h7-14,17H,1-6H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyBIMKNTXKLMNKPO-KRWDZBQOSA-N
XLogP3.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 124581512
2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 2239247
2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-prop-2-enylbenzamide
CID 2243067
2-[2-(3-methoxy-N-methylsulfonylanilino)propanoylamino]-N-propan-2-ylbenzamide
CID 132670001
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126413955
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylphenyl)propanamide
CID 2973501
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide
CID 2227673
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide (CID 2231853) is 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide is Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is BIMKNTXKLMNKPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-14(2)23-22(27)19-9-7-8-10-20(19)24-21(26)17(5)25(30(6,28)29)18-12-11-15(3)16(4)13-18/h7-14,17H,1-6H3,(H,23,27)(H,24,26)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide?
2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 2231853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).