N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide

C26H25ClN4O4S — CID 91596036

IUPACN-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
SMILESO=[N+]([O-])c1ccc(CCCNCCNS(=O)(=O)c2cc(-c3ccccc3)cc3cnccc23)c(Cl)c1
InChIInChI=1S/C26H25ClN4O4S/c27-25-17-23(31(32)33)9-8-20(25)7-4-11-28-13-14-30-36(34,35)26-16-21(19-5-2-1-3-6-19)15-22-18-29-12-10-24(22)26/h1-3,5-6,8-10,12,15-18,28,30H,4,7,11,13-14H2
InChIKeyHWQIYNZLOSMSEY-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.96
Rot. Bonds11

About N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide

N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide (PubChem CID 91596036) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
PubChem CID91596036
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC NameN-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
SMILESO=[N+]([O-])c1ccc(CCCNCCNS(=O)(=O)c2cc(-c3ccccc3)cc3cnccc23)c(Cl)c1
InChIInChI=1S/C26H25ClN4O4S/c27-25-17-23(31(32)33)9-8-20(25)7-4-11-28-13-14-30-36(34,35)26-16-21(19-5-2-1-3-6-19)15-22-18-29-12-10-24(22)26/h1-3,5-6,8-10,12,15-18,28,30H,4,7,11,13-14H2
InChIKeyHWQIYNZLOSMSEY-UHFFFAOYSA-N
XLogP4.96
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
CID 131727178
7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide
CID 58812030
N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91479270
N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91562727
N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide
CID 58816132
tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate
CID 69310839
N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91463873
N'-[3-(4-nitro-2-phenylphenyl)propyl]ethane-1,2-diamine
CID 87780608
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
CID 2848176
N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 561067
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide (CID 91596036) is N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide is O=[N+]([O-])c1ccc(CCCNCCNS(=O)(=O)c2cc(-c3ccccc3)cc3cnccc23)c(Cl)c1.
What is the InChIKey of N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The InChIKey is HWQIYNZLOSMSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c27-25-17-23(31(32)33)9-8-20(25)7-4-11-28-13-14-30-36(34,35)26-16-21(19-5-2-1-3-6-19)15-22-18-29-12-10-24(22)26/h1-3,5-6,8-10,12,15-18,28,30H,4,7,11,13-14H2.
What are the key properties of N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide has a molecular weight of 525.03 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide is sourced from PubChem (CID 91596036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).