N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide

C14H19N3O4S — CID 138997268

IUPACN-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide
SMILESCc1cc(S(=O)(=O)NCC(=O)NCC#N)ccc1OC(C)C
InChIInChI=1S/C14H19N3O4S/c1-10(2)21-13-5-4-12(8-11(13)3)22(19,20)17-9-14(18)16-7-6-15/h4-5,8,10,17H,7,9H2,1-3H3,(H,16,18)
InChIKeyRTRXCGSDLQJRBN-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.70
Rot. Bonds7

About N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide

N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide (PubChem CID 138997268) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide
PubChem CID138997268
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC NameN-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide
SMILESCc1cc(S(=O)(=O)NCC(=O)NCC#N)ccc1OC(C)C
InChIInChI=1S/C14H19N3O4S/c1-10(2)21-13-5-4-12(8-11(13)3)22(19,20)17-9-14(18)16-7-6-15/h4-5,8,10,17H,7,9H2,1-3H3,(H,16,18)
InChIKeyRTRXCGSDLQJRBN-UHFFFAOYSA-N
XLogP0.70
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetate
CID 60817410
N-ethyl-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 43258959
N-(2-methoxypropyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 102697438
N-(3-hydroxybutyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 64911448
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732
N-(2-cyanophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]acetamide
CID 113001879
N-(2-aminoethyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 119959966
N-[2-(ethylamino)ethyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 62664770
N-(2-hydroxypentyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 115754460
3-methyl-N-propan-2-yl-4-propan-2-yloxybenzenesulfonamide
CID 60764228
2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 43362323
N-(4-cyanophenyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 110758195

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide (CID 138997268) is N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide is Cc1cc(S(=O)(=O)NCC(=O)NCC#N)ccc1OC(C)C.
What is the InChIKey of N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide?
The InChIKey is RTRXCGSDLQJRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-10(2)21-13-5-4-12(8-11(13)3)22(19,20)17-9-14(18)16-7-6-15/h4-5,8,10,17H,7,9H2,1-3H3,(H,16,18).
What are the key properties of N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide?
N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide has a molecular weight of 325.39 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 138997268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).