N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide

C19H19F2N3O5S2 — CID 18381722

IUPACN-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC(CS(=O)(=O)Cc2ccccc2OC(F)F)C(=O)NCC#N)s1
InChIInChI=1S/C19H19F2N3O5S2/c1-12-6-7-16(30-12)18(26)24-14(17(25)23-9-8-22)11-31(27,28)10-13-4-2-3-5-15(13)29-19(20)21/h2-7,14,19H,9-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyWXNISBJMHABZAT-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.01
Rot. Bonds10

About N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide

N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide (PubChem CID 18381722) has the molecular formula C19H19F2N3O5S2 and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
PubChem CID18381722
Molecular FormulaC19H19F2N3O5S2
Molecular Weight471.51 g/mol
Exact Mass471.07
IUPAC NameN-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC(CS(=O)(=O)Cc2ccccc2OC(F)F)C(=O)NCC#N)s1
InChIInChI=1S/C19H19F2N3O5S2/c1-12-6-7-16(30-12)18(26)24-14(17(25)23-9-8-22)11-31(27,28)10-13-4-2-3-5-15(13)29-19(20)21/h2-7,14,19H,9-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyWXNISBJMHABZAT-UHFFFAOYSA-N
XLogP2.01
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22054004
2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
CID 54111128
3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 24886814
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
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 24886582
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
N-[1-(cyanomethylamino)-3-[(2-fluoro-6-nitrophenyl)methylsulfonyl]-1-oxopropan-2-yl]benzamide
CID 18381824
3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923426

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide (CID 18381722) is N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NC(CS(=O)(=O)Cc2ccccc2OC(F)F)C(=O)NCC#N)s1.
What is the InChIKey of N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide?
The InChIKey is WXNISBJMHABZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O5S2/c1-12-6-7-16(30-12)18(26)24-14(17(25)23-9-8-22)11-31(27,28)10-13-4-2-3-5-15(13)29-19(20)21/h2-7,14,19H,9-11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide?
N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 18381722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).