1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride

C17H22ClN3O4S2 — CID 120715618

IUPAC1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride
SMILESCl.Nc1ccc(CCNS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1
InChIInChI=1S/C17H21N3O4S2.ClH/c18-14-6-4-13(5-7-14)10-11-19-25(21,22)16-2-1-3-17(12-16)26(23,24)20-15-8-9-15;/h1-7,12,15,19-20H,8-11,18H2;1H
InChIKeyDRLBZRINHVNCCE-UHFFFAOYSA-N
MW431.97 g/mol
LogP1.65
Rot. Bonds8

About 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride

1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride (PubChem CID 120715618) has the molecular formula C17H22ClN3O4S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride.

Molecular Properties

Compound Name1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride
PubChem CID120715618
Molecular FormulaC17H22ClN3O4S2
Molecular Weight431.97 g/mol
Exact Mass431.07
IUPAC Name1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride
SMILESCl.Nc1ccc(CCNS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1
InChIInChI=1S/C17H21N3O4S2.ClH/c18-14-6-4-13(5-7-14)10-11-19-25(21,22)16-2-1-3-17(12-16)26(23,24)20-15-8-9-15;/h1-7,12,15,19-20H,8-11,18H2;1H
InChIKeyDRLBZRINHVNCCE-UHFFFAOYSA-N
XLogP1.65
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride
CID 120715727
N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120715784
4-N-cyclohexyl-1-N-(2-phenylethyl)benzene-1,4-disulfonamide
CID 1429121
N-[2-(4-aminophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 120715722
4-N-cyclopropyl-1-N-(3-phenylpropyl)benzene-1,4-disulfonamide
CID 134060499
3-N-cyclopropyl-1-N-[(2R)-2-(ethylamino)propyl]benzene-1,3-disulfonamide;hydrochloride
CID 120664523
N-cyclopropyl-3-ethylbenzenesulfonamide
CID 70914015
N-[3-(butylsulfamoyl)phenyl]-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide
CID 30829010
N-[2-(4-aminophenyl)ethyl]-2,6-dichlorobenzenesulfonamide
CID 63237501
3-amino-N-(1-ethylpiperidin-4-yl)benzenesulfonamide
CID 61126995
N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 120715684
3-amino-N-(oxan-4-yl)benzenesulfonamide
CID 43609614

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride?
The IUPAC name of 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride (CID 120715618) is 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride.
What is the SMILES notation for 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride?
The canonical SMILES for 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride is Cl.Nc1ccc(CCNS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1.
What is the InChIKey of 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride?
The InChIKey is DRLBZRINHVNCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2.ClH/c18-14-6-4-13(5-7-14)10-11-19-25(21,22)16-2-1-3-17(12-16)26(23,24)20-15-8-9-15;/h1-7,12,15,19-20H,8-11,18H2;1H.
What are the key properties of 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride?
1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride is sourced from PubChem (CID 120715618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).