N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide

C14H13N3O3S — CID 60822605

IUPACN,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#N)CC#N)c(C#CCO)c1
InChIInChI=1S/C14H13N3O3S/c1-12-4-5-14(13(11-12)3-2-10-18)21(19,20)17(8-6-15)9-7-16/h4-5,11,18H,8-10H2,1H3
InChIKeyQQTAUCPDPXSZTL-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.38
Rot. Bonds4

About N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide

N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide (PubChem CID 60822605) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
PubChem CID60822605
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#N)CC#N)c(C#CCO)c1
InChIInChI=1S/C14H13N3O3S/c1-12-4-5-14(13(11-12)3-2-10-18)21(19,20)17(8-6-15)9-7-16/h4-5,11,18H,8-10H2,1H3
InChIKeyQQTAUCPDPXSZTL-UHFFFAOYSA-N
XLogP0.38
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[ethyl-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfonylamino]acetamide
CID 103103895
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 54879955
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide
CID 60844109
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823324
N-butyl-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 54926813
2-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 60846237
3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60822863
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 60845472
N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 64598283
N-[2-[[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfonylamino]ethyl]acetamide
CID 60844582

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide (CID 60822605) is N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#N)CC#N)c(C#CCO)c1.
What is the InChIKey of N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The InChIKey is QQTAUCPDPXSZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-12-4-5-14(13(11-12)3-2-10-18)21(19,20)17(8-6-15)9-7-16/h4-5,11,18H,8-10H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 60822605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).