N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide

C13H17N3O4S — CID 63224650

IUPACN-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C(C)CC#N)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O4S/c1-9-7-12(8-13(11(9)3)16(17)18)21(19,20)15(4)10(2)5-6-14/h7-8,10H,5H2,1-4H3
InChIKeyUVHQEFDEJUZDCH-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.13
Rot. Bonds5

About N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide

N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide (PubChem CID 63224650) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
PubChem CID63224650
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C(C)CC#N)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O4S/c1-9-7-12(8-13(11(9)3)16(17)18)21(19,20)15(4)10(2)5-6-14/h7-8,10H,5H2,1-4H3
InChIKeyUVHQEFDEJUZDCH-UHFFFAOYSA-N
XLogP2.13
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 63225052
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
5-amino-N-(1-cyanopropan-2-yl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80747421
N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 62688255
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 106441679
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
N-(1-cyanopropan-2-yl)-4-(ethylamino)-N-methylbenzenesulfonamide
CID 63228547
4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
CID 71997631
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63224866

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide (CID 63224650) is N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C(C)CC#N)cc([N+](=O)[O-])c1C.
What is the InChIKey of N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
The InChIKey is UVHQEFDEJUZDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9-7-12(8-13(11(9)3)16(17)18)21(19,20)15(4)10(2)5-6-14/h7-8,10H,5H2,1-4H3.
What are the key properties of N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide has a molecular weight of 311.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 63224650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).