2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride

C20H29Cl3N4O2S — CID 22272511

IUPAC2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride
SMILESCl.Cl.Cl.Nc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1N1CCCNCC1
InChIInChI=1S/C20H26N4O2S.3ClH/c21-19-14-18(6-7-20(19)23-11-3-9-22-10-13-23)27(25,26)24-12-8-16-4-1-2-5-17(16)15-24;;;/h1-2,4-7,14,22H,3,8-13,15,21H2;3*1H
InChIKeyGIDRQFQFUARUFS-UHFFFAOYSA-N
MW495.90 g/mol
LogP3.08
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride

2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride (PubChem CID 22272511) has the molecular formula C20H29Cl3N4O2S and a molecular weight of 495.90 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride
PubChem CID22272511
Molecular FormulaC20H29Cl3N4O2S
Molecular Weight495.90 g/mol
Exact Mass494.11
IUPAC Name2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride
SMILESCl.Cl.Cl.Nc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1N1CCCNCC1
InChIInChI=1S/C20H26N4O2S.3ClH/c21-19-14-18(6-7-20(19)23-11-3-9-22-10-13-23)27(25,26)24-12-8-16-4-1-2-5-17(16)15-24;;;/h1-2,4-7,14,22H,3,8-13,15,21H2;3*1H
InChIKeyGIDRQFQFUARUFS-UHFFFAOYSA-N
XLogP3.08
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.90
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid
CID 159608956
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)
CID 22272534
3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
CID 10157618
5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
CID 28796027
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
3-amino-N-phenyl-4-piperazin-1-ylbenzenesulfonamide
CID 22272481
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
CID 10385820
3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
CID 10224673
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 110705617
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride (CID 22272511) is 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride is Cl.Cl.Cl.Nc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride?
The InChIKey is GIDRQFQFUARUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.3ClH/c21-19-14-18(6-7-20(19)23-11-3-9-22-10-13-23)27(25,26)24-12-8-16-4-1-2-5-17(16)15-24;;;/h1-2,4-7,14,22H,3,8-13,15,21H2;3*1H.
What are the key properties of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride?
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride has a molecular weight of 495.90 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride is sourced from PubChem (CID 22272511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).