N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide

C11H16ClN3O4S — CID 120710635

IUPACN-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N(C)C(C)CN)c1
InChIInChI=1S/C11H16ClN3O4S/c1-7-4-9(15(16)17)11(12)10(5-7)20(18,19)14(3)8(2)6-13/h4-5,8H,6,13H2,1-3H3
InChIKeyQKWHGSSFPBEDQX-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.52
Rot. Bonds5

About N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide

N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 120710635) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
PubChem CID120710635
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC NameN-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N(C)C(C)CN)c1
InChIInChI=1S/C11H16ClN3O4S/c1-7-4-9(15(16)17)11(12)10(5-7)20(18,19)14(3)8(2)6-13/h4-5,8H,6,13H2,1-3H3
InChIKeyQKWHGSSFPBEDQX-UHFFFAOYSA-N
XLogP1.52
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.52
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-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710634
N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120713189
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119982869
N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120706813
N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 119982507
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710284
N-(1-aminopropan-2-yl)-3-bromo-N,5-dimethylbenzenesulfonamide
CID 120710578
2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide
CID 120707340
N-(1-aminopropan-2-yl)-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide
CID 119982877

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide (CID 120710635) is N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N(C)C(C)CN)c1.
What is the InChIKey of N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is QKWHGSSFPBEDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S/c1-7-4-9(15(16)17)11(12)10(5-7)20(18,19)14(3)8(2)6-13/h4-5,8H,6,13H2,1-3H3.
What are the key properties of N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide?
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 321.79 g/mol, XLogP of 1.52, 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)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 120710635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).