4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide

C17H21ClN4O2S — CID 139793800

IUPAC4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide
SMILESNc1c(Cl)nc2c(c1NCCc1ccc(S(N)(=O)=O)cc1)CCCC2
InChIInChI=1S/C17H21ClN4O2S/c18-17-15(19)16(13-3-1-2-4-14(13)22-17)21-10-9-11-5-7-12(8-6-11)25(20,23)24/h5-8H,1-4,9-10,19H2,(H,21,22)(H2,20,23,24)
InChIKeyXZVBXKGWFFCZLN-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.50
Rot. Bonds5

About 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide

4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 139793800) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID139793800
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide
SMILESNc1c(Cl)nc2c(c1NCCc1ccc(S(N)(=O)=O)cc1)CCCC2
InChIInChI=1S/C17H21ClN4O2S/c18-17-15(19)16(13-3-1-2-4-14(13)22-17)21-10-9-11-5-7-12(8-6-11)25(20,23)24/h5-8H,1-4,9-10,19H2,(H,21,22)(H2,20,23,24)
InChIKeyXZVBXKGWFFCZLN-UHFFFAOYSA-N
XLogP2.50
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide (CID 139793800) is 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide is Nc1c(Cl)nc2c(c1NCCc1ccc(S(N)(=O)=O)cc1)CCCC2.
What is the InChIKey of 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is XZVBXKGWFFCZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c18-17-15(19)16(13-3-1-2-4-14(13)22-17)21-10-9-11-5-7-12(8-6-11)25(20,23)24/h5-8H,1-4,9-10,19H2,(H,21,22)(H2,20,23,24).
What are the key properties of 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide?
4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 380.90 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 139793800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).