[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid

C14H15F2N3O6S — CID 142051589

IUPAC[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
SMILESN#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)O
InChIInChI=1S/C14H15F2N3O6S/c15-13(16)25-11-4-2-1-3-9(11)7-26(23,24)8-10(19-14(21)22)12(20)18-6-5-17/h1-4,10,13,19H,6-8H2,(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeyZGHULSIFMNAANB-JTQLQIEISA-N
MW391.35 g/mol
LogP0.48
Rot. Bonds9

About [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid

[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 142051589) has the molecular formula C14H15F2N3O6S and a molecular weight of 391.35 g/mol. Its IUPAC name is [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
PubChem CID142051589
Molecular FormulaC14H15F2N3O6S
Molecular Weight391.35 g/mol
Exact Mass391.06
IUPAC Name[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
SMILESN#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)O
InChIInChI=1S/C14H15F2N3O6S/c15-13(16)25-11-4-2-1-3-9(11)7-26(23,24)8-10(19-14(21)22)12(20)18-6-5-17/h1-4,10,13,19H,6-8H2,(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeyZGHULSIFMNAANB-JTQLQIEISA-N
XLogP0.48
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 18381722
N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22054004
2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
CID 54111128
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide
CID 24885867
3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 24886814
2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
CID 107768303
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 24886582
N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide
CID 18381824
N-[3-[(4-bromophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 18381837
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 18381752

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid (CID 142051589) is [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid is N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)O.
What is the InChIKey of [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is ZGHULSIFMNAANB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15F2N3O6S/c15-13(16)25-11-4-2-1-3-9(11)7-26(23,24)8-10(19-14(21)22)12(20)18-6-5-17/h1-4,10,13,19H,6-8H2,(H,18,20)(H,21,22)/t10-/m0/s1.
What are the key properties of [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid?
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 391.35 g/mol, XLogP of 0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 142051589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).