N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide

C12H16N2O4S2 — CID 75426137

IUPACN-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CC#N)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H16N2O4S2/c1-10(2)14(9-8-13)20(17,18)12-7-5-4-6-11(12)19(3,15)16/h4-7,10H,9H2,1-3H3
InChIKeyPABLPLDKPCPLNR-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.01
Rot. Bonds5

About N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide

N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 75426137) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
PubChem CID75426137
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC NameN-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CC#N)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H16N2O4S2/c1-10(2)14(9-8-13)20(17,18)12-7-5-4-6-11(12)19(3,15)16/h4-7,10H,9H2,1-3H3
InChIKeyPABLPLDKPCPLNR-UHFFFAOYSA-N
XLogP1.01
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[Methyl(phenylsulfonyl)amino]thiolane-1,1-dione
CID 3152342
N-[bis(diisopropylamino)-lambda~4~-sulfanylidene]benzenesulfonamide
CID 2830960
N,N-di(propan-2-yl)benzenesulfonamide
CID 804070
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylbenzenesulfonamide
CID 18573649
N-(2-Cyanoethyl)-N-isopropylbenzenesulfonamide
CID 2053749
N,N-diethyl-4-(methylsulfanyl)benzenesulfonamide
CID 967606
3-(methylsulfonyl)-N,N-dipropylbenzenesulfonamide
CID 6462451
3-[Butyl(phenylsulfonyl)amino]-1-hydroxythiolan-1-one
CID 2905982
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-isobutylbenzenesulfonamide
CID 18573650
(3S)-N-[2-(benzenesulfonyl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 95341936
N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide
CID 87463947
N,N-diethyl-4-methylsulfonylbenzenesulfonamide
CID 226062

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide (CID 75426137) is N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(CC#N)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is PABLPLDKPCPLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-10(2)14(9-8-13)20(17,18)12-7-5-4-6-11(12)19(3,15)16/h4-7,10H,9H2,1-3H3.
What are the key properties of N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide?
N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-methylsulfonyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 75426137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).