N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride

C11H18ClN3O4S — CID 119982869

IUPACN-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)CN.Cl
InChIInChI=1S/C11H17N3O4S.ClH/c1-8-6-10(14(15)16)4-5-11(8)19(17,18)13(3)9(2)7-12;/h4-6,9H,7,12H2,1-3H3;1H
InChIKeyZXQWJZZPHZWWTH-UHFFFAOYSA-N
MW323.80 g/mol
LogP1.29
Rot. Bonds5

About N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride

N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119982869) has the molecular formula C11H18ClN3O4S and a molecular weight of 323.80 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID119982869
Molecular FormulaC11H18ClN3O4S
Molecular Weight323.80 g/mol
Exact Mass323.07
IUPAC NameN-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)CN.Cl
InChIInChI=1S/C11H17N3O4S.ClH/c1-8-6-10(14(15)16)4-5-11(8)19(17,18)13(3)9(2)7-12;/h4-6,9H,7,12H2,1-3H3;1H
InChIKeyZXQWJZZPHZWWTH-UHFFFAOYSA-N
XLogP1.29
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 51.29
H-Bond Donors ≤ 51
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

N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
4-N-(1-aminopropan-2-yl)-1-N,4-N,2-trimethylbenzene-1,4-disulfonamide;hydrochloride
CID 120875211
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 62147014
2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 104554239
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710634
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
CID 120710635

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride (CID 119982869) is N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)CN.Cl.
What is the InChIKey of N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is ZXQWJZZPHZWWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S.ClH/c1-8-6-10(14(15)16)4-5-11(8)19(17,18)13(3)9(2)7-12;/h4-6,9H,7,12H2,1-3H3;1H.
What are the key properties of N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 323.80 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119982869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).