1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride

C21H20ClF3N4O4S — CID 24736092

IUPAC1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2cccnc2n1)N1CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H19F3N4O4S.ClH/c22-21(23,24)32-16-5-7-17(8-6-16)33(30,31)28-12-2-11-27(13-14-28)20(29)18-9-4-15-3-1-10-25-19(15)26-18;/h1,3-10H,2,11-14H2;1H
InChIKeySVIRURDZJLTQML-UHFFFAOYSA-N
MW516.93 g/mol
LogP3.49
Rot. Bonds4

About 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride

1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 24736092) has the molecular formula C21H20ClF3N4O4S and a molecular weight of 516.93 g/mol. Its IUPAC name is 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID24736092
Molecular FormulaC21H20ClF3N4O4S
Molecular Weight516.93 g/mol
Exact Mass516.08
IUPAC Name1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2cccnc2n1)N1CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H19F3N4O4S.ClH/c22-21(23,24)32-16-5-7-17(8-6-16)33(30,31)28-12-2-11-27(13-14-28)20(29)18-9-4-15-3-1-10-25-19(15)26-18;/h1,3-10H,2,11-14H2;1H
InChIKeySVIRURDZJLTQML-UHFFFAOYSA-N
XLogP3.49
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.93
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

quinolin-6-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 90450284
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 27769595
furan-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24531914
quinolin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 53235176
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4793470
(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 55555598
(2-chloro-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9495925
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 44553622

Frequently Asked Questions

What is the IUPAC name of 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride (CID 24736092) is 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride is Cl.O=C(c1ccc2cccnc2n1)N1CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is SVIRURDZJLTQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S.ClH/c22-21(23,24)32-16-5-7-17(8-6-16)33(30,31)28-12-2-11-27(13-14-28)20(29)18-9-4-15-3-1-10-25-19(15)26-18;/h1,3-10H,2,11-14H2;1H.
What are the key properties of 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride?
1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 516.93 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-naphthyridin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 24736092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).