(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide

C24H29FN4O3S — CID 55963872

IUPAC(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1cc(C)n(CC(C)CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)n1
InChIInChI=1S/C24H29FN4O3S/c1-17(16-29-19(3)13-18(2)27-29)15-26-24(30)22(14-20-9-5-4-6-10-20)28-33(31,32)23-12-8-7-11-21(23)25/h4-13,17,22,28H,14-16H2,1-3H3,(H,26,30)/t17?,22-/m0/s1
InChIKeyPEMDDUWEQBCYAG-UGNFMNBCSA-N
MW472.59 g/mol
LogP2.98
Rot. Bonds10

About (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 55963872) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID55963872
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1cc(C)n(CC(C)CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)n1
InChIInChI=1S/C24H29FN4O3S/c1-17(16-29-19(3)13-18(2)27-29)15-26-24(30)22(14-20-9-5-4-6-10-20)28-33(31,32)23-12-8-7-11-21(23)25/h4-13,17,22,28H,14-16H2,1-3H3,(H,26,30)/t17?,22-/m0/s1
InChIKeyPEMDDUWEQBCYAG-UGNFMNBCSA-N
XLogP2.98
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2-methylpropyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide;hydrochloride
CID 119997361
2-[(2-fluorophenyl)sulfonylamino]-N-[2-(methylamino)propyl]-3-phenylpropanamide;hydrochloride
CID 120827986
2-[(2-fluorophenyl)sulfonylamino]-N-[3-(methylamino)propyl]-3-phenylpropanamide
CID 119430209
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(3-methyl-2-morpholin-4-ylbutyl)-3-phenylpropanamide
CID 55940699
N-[(3,5-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55576648
2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-(2-pyridin-3-ylethyl)propanamide
CID 24672751
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028953
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55971747
2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 18224680
(2S)-N-(2-chlorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55937511
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 30539813
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55963369

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide (CID 55963872) is (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide is Cc1cc(C)n(CC(C)CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)n1.
What is the InChIKey of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is PEMDDUWEQBCYAG-UGNFMNBCSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-17(16-29-19(3)13-18(2)27-29)15-26-24(30)22(14-20-9-5-4-6-10-20)28-33(31,32)23-12-8-7-11-21(23)25/h4-13,17,22,28H,14-16H2,1-3H3,(H,26,30)/t17?,22-/m0/s1.
What are the key properties of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 472.59 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 55963872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).