(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide

C17H20F3N3O3S — CID 11315640

IUPAC(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide
SMILESC[C@H](N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NC1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C17H20F3N3O3S/c1-12(17(18,19)20)22-14(15(24)23-16(11-21)7-8-16)10-27(25,26)9-13-5-3-2-4-6-13/h2-6,12,14,22H,7-10H2,1H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyPAGZLOFVJFMXBB-JSGCOSHPSA-N
MW403.43 g/mol
LogP1.68
Rot. Bonds8

About (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide

(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide (PubChem CID 11315640) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide.

Molecular Properties

Compound Name(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide
PubChem CID11315640
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide
SMILESC[C@H](N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NC1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C17H20F3N3O3S/c1-12(17(18,19)20)22-14(15(24)23-16(11-21)7-8-16)10-27(25,26)9-13-5-3-2-4-6-13/h2-6,12,14,22H,7-10H2,1H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyPAGZLOFVJFMXBB-JSGCOSHPSA-N
XLogP1.68
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 23648284
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CID 87524623
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(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide
CID 66973208
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
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(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
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(2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
CID 11857889
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide?
The IUPAC name of (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide (CID 11315640) is (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide.
What is the SMILES notation for (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide?
The canonical SMILES for (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide is C[C@H](N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NC1(C#N)CC1)C(F)(F)F.
What is the InChIKey of (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide?
The InChIKey is PAGZLOFVJFMXBB-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-12(17(18,19)20)22-14(15(24)23-16(11-21)7-8-16)10-27(25,26)9-13-5-3-2-4-6-13/h2-6,12,14,22H,7-10H2,1H3,(H,23,24)/t12-,14-/m0/s1.
What are the key properties of (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide?
(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide has a molecular weight of 403.43 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide is sourced from PubChem (CID 11315640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).