(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide

C20H21FN4O3S — CID 25474515

IUPAC(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1ccccc1)c1nccn1C
InChIInChI=1S/C20H21FN4O3S/c1-14(24-29(27,28)17-11-7-6-10-16(17)21)20(26)23-18(15-8-4-3-5-9-15)19-22-12-13-25(19)2/h3-14,18,24H,1-2H3,(H,23,26)/t14-,18-/m0/s1
InChIKeyHBEMKLJCHAXGGX-KSSFIOAISA-N
MW416.48 g/mol
LogP2.13
Rot. Bonds7

About (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide

(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide (PubChem CID 25474515) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
PubChem CID25474515
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1ccccc1)c1nccn1C
InChIInChI=1S/C20H21FN4O3S/c1-14(24-29(27,28)17-11-7-6-10-16(17)21)20(26)23-18(15-8-4-3-5-9-15)19-22-12-13-25(19)2/h3-14,18,24H,1-2H3,(H,23,26)/t14-,18-/m0/s1
InChIKeyHBEMKLJCHAXGGX-KSSFIOAISA-N
XLogP2.13
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-fluorophenyl)sulfonylamino]-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 42941103
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 24539850
(2S)-2-(benzenesulfonamido)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 55942208
2-(2-fluorophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25367645
N-[1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 42942160
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]propanamide
CID 55938803
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
(2S)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylsulfanylpropanamide
CID 25344752
3,5-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17495226
2,4-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17406821
(2S)-2-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]pentanamide
CID 107569369
3-fluoro-4-methyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17451841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide (CID 25474515) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide is C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1ccccc1)c1nccn1C.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The InChIKey is HBEMKLJCHAXGGX-KSSFIOAISA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-14(24-29(27,28)17-11-7-6-10-16(17)21)20(26)23-18(15-8-4-3-5-9-15)19-22-12-13-25(19)2/h3-14,18,24H,1-2H3,(H,23,26)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide has a molecular weight of 416.48 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide is sourced from PubChem (CID 25474515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).