N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride

C15H26ClN5O5S — CID 119656680

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H25N5O5S.ClH/c1-15(2,9-16)10-19(3)14(21)6-7-18-12-5-4-11(26(17,24)25)8-13(12)20(22)23;/h4-5,8,18H,6-7,9-10,16H2,1-3H3,(H2,17,24,25);1H
InChIKeyLPAHPDMOLQMIRB-UHFFFAOYSA-N
MW423.92 g/mol
LogP0.91
Rot. Bonds9

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride (PubChem CID 119656680) has the molecular formula C15H26ClN5O5S and a molecular weight of 423.92 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride
PubChem CID119656680
Molecular FormulaC15H26ClN5O5S
Molecular Weight423.92 g/mol
Exact Mass423.13
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H25N5O5S.ClH/c1-15(2,9-16)10-19(3)14(21)6-7-18-12-5-4-11(26(17,24)25)8-13(12)20(22)23;/h4-5,8,18H,6-7,9-10,16H2,1-3H3,(H2,17,24,25);1H
InChIKeyLPAHPDMOLQMIRB-UHFFFAOYSA-N
XLogP0.91
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119654510
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 31794614
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55431330
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-nitroanilino)acetamide
CID 119655425
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 119469474
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 120805841

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride (CID 119656680) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride is CN(CC(C)(C)CN)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride?
The InChIKey is LPAHPDMOLQMIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O5S.ClH/c1-15(2,9-16)10-19(3)14(21)6-7-18-12-5-4-11(26(17,24)25)8-13(12)20(22)23;/h4-5,8,18H,6-7,9-10,16H2,1-3H3,(H2,17,24,25);1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride has a molecular weight of 423.92 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride is sourced from PubChem (CID 119656680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).