2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid

C22H28F2N4O4S — CID 159608956

IUPAC2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid
SMILESNc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1N1CCCNCC1.O=C(O)C(F)F
InChIInChI=1S/C20H26N4O2S.C2H2F2O2/c21-18-15-17(8-9-20(18)23-12-4-10-22-11-14-23)27(25,26)24-13-3-6-16-5-1-2-7-19(16)24;3-1(4)2(5)6/h1-2,5,7-9,15,22H,3-4,6,10-14,21H2;1H,(H,5,6)
InChIKeyMMKVDXYSHUFISF-UHFFFAOYSA-N
MW482.55 g/mol
LogP2.55
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid

2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid (PubChem CID 159608956) has the molecular formula C22H28F2N4O4S and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid
PubChem CID159608956
Molecular FormulaC22H28F2N4O4S
Molecular Weight482.55 g/mol
Exact Mass482.18
IUPAC Name2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid
SMILESNc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1N1CCCNCC1.O=C(O)C(F)F
InChIInChI=1S/C20H26N4O2S.C2H2F2O2/c21-18-15-17(8-9-20(18)23-12-4-10-22-11-14-23)27(25,26)24-13-3-6-16-5-1-2-7-19(16)24;3-1(4)2(5)6/h1-2,5,7-9,15,22H,3-4,6,10-14,21H2;1H,(H,5,6)
InChIKeyMMKVDXYSHUFISF-UHFFFAOYSA-N
XLogP2.55
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;bis(2,2,2-trifluoroacetic acid)
CID 22272534
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride
CID 22272511
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-fluoroaniline
CID 82845024
3-amino-4-(1,4-diazepan-1-yl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
CID 10157618
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 16557757
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzenesulfonamide
CID 31064364
1-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 20909681
cyclopropyl-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydroindol-1-yl]methanone
CID 3244754
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
4-(2,3-dihydroindol-1-ylsulfonyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 28796047
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydroindole
CID 4806110

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid (CID 159608956) is 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid is Nc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1N1CCCNCC1.O=C(O)C(F)F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid?
The InChIKey is MMKVDXYSHUFISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.C2H2F2O2/c21-18-15-17(8-9-20(18)23-12-4-10-22-11-14-23)27(25,26)24-13-3-6-16-5-1-2-7-19(16)24;3-1(4)2(5)6/h1-2,5,7-9,15,22H,3-4,6,10-14,21H2;1H,(H,5,6).
What are the key properties of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid?
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid has a molecular weight of 482.55 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;2,2-difluoroacetic acid is sourced from PubChem (CID 159608956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).