N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride

C17H22ClN3O5S — CID 120895647

IUPACN-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)N(CCN)CCc2ccccc2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H21N3O5S.ClH/c1-25-17-13-15(7-8-16(17)20(21)22)26(23,24)19(12-10-18)11-9-14-5-3-2-4-6-14;/h2-8,13H,9-12,18H2,1H3;1H
InChIKeyVIRDWRFVYQOQKN-UHFFFAOYSA-N
MW415.90 g/mol
LogP2.22
Rot. Bonds9

About N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride

N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride (PubChem CID 120895647) has the molecular formula C17H22ClN3O5S and a molecular weight of 415.90 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
PubChem CID120895647
Molecular FormulaC17H22ClN3O5S
Molecular Weight415.90 g/mol
Exact Mass415.10
IUPAC NameN-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)N(CCN)CCc2ccccc2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H21N3O5S.ClH/c1-25-17-13-15(7-8-16(17)20(21)22)26(23,24)19(12-10-18)11-9-14-5-3-2-4-6-14;/h2-8,13H,9-12,18H2,1H3;1H
InChIKeyVIRDWRFVYQOQKN-UHFFFAOYSA-N
XLogP2.22
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-aminoethyl)-4-(methoxymethyl)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895906
N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895640
N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895678
N-(2-aminoethyl)-N-benzyl-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 120584192
N-(2-aminoethyl)-4-(dimethylamino)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895835
N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895745
N-(2-aminoethyl)-4-(methylsulfonylmethyl)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895305
4-acetyl-N-(2-aminoethyl)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895597
N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 70087713
N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 119982507
N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
CID 120895889
N-(2-aminoethyl)-N-(2-phenylethyl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120895425

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride (CID 120895647) is N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride is COc1cc(S(=O)(=O)N(CCN)CCc2ccccc2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is VIRDWRFVYQOQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S.ClH/c1-25-17-13-15(7-8-16(17)20(21)22)26(23,24)19(12-10-18)11-9-14-5-3-2-4-6-14;/h2-8,13H,9-12,18H2,1H3;1H.
What are the key properties of N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride?
N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120895647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).