N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C23H29N3O5S — CID 29264972

IUPACN-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)C(C)C)cc1
InChIInChI=1S/C23H29N3O5S/c1-15(2)21(25-22(28)17-8-6-16(3)7-9-17)23(29)24-19-14-18(10-11-20(19)27)32(30,31)26-12-4-5-13-26/h6-11,14-15,21,27H,4-5,12-13H2,1-3H3,(H,24,29)(H,25,28)/t21-/m0/s1
InChIKeyFVGVNOZTNSPSBT-NRFANRHFSA-N
MW459.57 g/mol
LogP2.88
Rot. Bonds7

About N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 29264972) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID29264972
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)C(C)C)cc1
InChIInChI=1S/C23H29N3O5S/c1-15(2)21(25-22(28)17-8-6-16(3)7-9-17)23(29)24-19-14-18(10-11-20(19)27)32(30,31)26-12-4-5-13-26/h6-11,14-15,21,27H,4-5,12-13H2,1-3H3,(H,24,29)(H,25,28)/t21-/m0/s1
InChIKeyFVGVNOZTNSPSBT-NRFANRHFSA-N
XLogP2.88
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 29265019
4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
CID 43005167
2-fluoro-N-[(2S)-3-methyl-1-(2-methyl-5-piperidin-1-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 41141769
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 27672653
4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 4843950
N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55863794
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3,5-dimethoxybenzamide
CID 27672633
2-fluoro-N-[1-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42906254
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
CID 27672558
(3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 9267692
3-amino-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 120872676

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 29264972) is N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is FVGVNOZTNSPSBT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-15(2)21(25-22(28)17-8-6-16(3)7-9-17)23(29)24-19-14-18(10-11-20(19)27)32(30,31)26-12-4-5-13-26/h6-11,14-15,21,27H,4-5,12-13H2,1-3H3,(H,24,29)(H,25,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 459.57 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 29264972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).