N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide

C22H24FN5O5S — CID 67010768

IUPACN-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide
SMILESNC1CCC(C(Cn2c(=O)ccc3ncc(F)cc32)NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24FN5O5S/c23-15-11-20-17(25-12-15)9-10-22(29)27(20)13-18(14-5-7-16(24)8-6-14)26-34(32,33)21-4-2-1-3-19(21)28(30)31/h1-4,9-12,14,16,18,26H,5-8,13,24H2
InChIKeyORCLUOBXRSFGMG-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.31
Rot. Bonds7

About N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide

N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 67010768) has the molecular formula C22H24FN5O5S and a molecular weight of 489.53 g/mol. Its IUPAC name is N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID67010768
Molecular FormulaC22H24FN5O5S
Molecular Weight489.53 g/mol
Exact Mass489.15
IUPAC NameN-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide
SMILESNC1CCC(C(Cn2c(=O)ccc3ncc(F)cc32)NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24FN5O5S/c23-15-11-20-17(25-12-15)9-10-22(29)27(20)13-18(14-5-7-16(24)8-6-14)26-34(32,33)21-4-2-1-3-19(21)28(30)31/h1-4,9-12,14,16,18,26H,5-8,13,24H2
InChIKeyORCLUOBXRSFGMG-UHFFFAOYSA-N
XLogP2.31
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohexyl]ethyl]-2-nitrobenzenesulfonamide
CID 67010551
1-[2-(4-aminopiperidin-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-one;hydrochloride
CID 68927113
1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine
CID 64646113
cyclopropanamine;1-fluoro-2-nitrobenzene
CID 157106778
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
CID 139801315
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919698
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
2-nitro-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41083773

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide (CID 67010768) is N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide is NC1CCC(C(Cn2c(=O)ccc3ncc(F)cc32)NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is ORCLUOBXRSFGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5S/c23-15-11-20-17(25-12-15)9-10-22(29)27(20)13-18(14-5-7-16(24)8-6-14)26-34(32,33)21-4-2-1-3-19(21)28(30)31/h1-4,9-12,14,16,18,26H,5-8,13,24H2.
What are the key properties of N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide?
N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 489.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminocyclohexyl)-2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 67010768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).