2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride

C12H21ClN4O4S — CID 70466543

IUPAC2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1CCC(N)N(C)C.Cl
InChIInChI=1S/C12H20N4O4S.ClH/c1-14-21(19,20)11-8-10(16(17)18)6-4-9(11)5-7-12(13)15(2)3;/h4,6,8,12,14H,5,7,13H2,1-3H3;1H
InChIKeyBRMPNOYVJQQFSP-UHFFFAOYSA-N
MW352.84 g/mol
LogP0.70
Rot. Bonds7

About 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride

2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 70466543) has the molecular formula C12H21ClN4O4S and a molecular weight of 352.84 g/mol. Its IUPAC name is 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID70466543
Molecular FormulaC12H21ClN4O4S
Molecular Weight352.84 g/mol
Exact Mass352.10
IUPAC Name2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1CCC(N)N(C)C.Cl
InChIInChI=1S/C12H20N4O4S.ClH/c1-14-21(19,20)11-8-10(16(17)18)6-4-9(11)5-7-12(13)15(2)3;/h4,6,8,12,14H,5,7,13H2,1-3H3;1H
InChIKeyBRMPNOYVJQQFSP-UHFFFAOYSA-N
XLogP0.70
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
2-(2-hydroxyethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 162727170
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 140687976
2-hydrazinyl-N-methyl-4-nitrobenzenesulfonamide
CID 43142196
2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 162727781
2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 140687947
2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide
CID 120825235
5-nitro-N-phenyl-2-propylbenzenesulfonamide
CID 71431777
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N-[1-(dimethylamino)propan-2-yl]-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 82939806

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride (CID 70466543) is 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride is CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1CCC(N)N(C)C.Cl.
What is the InChIKey of 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is BRMPNOYVJQQFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S.ClH/c1-14-21(19,20)11-8-10(16(17)18)6-4-9(11)5-7-12(13)15(2)3;/h4,6,8,12,14H,5,7,13H2,1-3H3;1H.
What are the key properties of 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride?
2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 352.84 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 70466543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).