2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline

C22H26N4O4S — CID 176780813

IUPAC2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCc3ccncc3C2)c1N(CCC)CCC
InChIInChI=1S/C22H26N4O4S/c1-4-10-24(11-5-2)22-17(6-3)13-20(26(27)28)14-21(22)31(29,30)25-12-8-18-7-9-23-15-19(18)16-25/h3,7,9,13-15H,4-5,8,10-12,16H2,1-2H3
InChIKeyQLUGEWDTLHEBBT-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.34
Rot. Bonds8

About 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline

2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline (PubChem CID 176780813) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline
PubChem CID176780813
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCc3ccncc3C2)c1N(CCC)CCC
InChIInChI=1S/C22H26N4O4S/c1-4-10-24(11-5-2)22-17(6-3)13-20(26(27)28)14-21(22)31(29,30)25-12-8-18-7-9-23-15-19(18)16-25/h3,7,9,13-15H,4-5,8,10-12,16H2,1-2H3
InChIKeyQLUGEWDTLHEBBT-UHFFFAOYSA-N
XLogP3.34
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline
CID 176780749
2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline
CID 176780758
N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
CID 156676449
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate
CID 158338677
2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
CID 160737241
2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(7,8-dihydro-5H-1,6-naphthyridin-6-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4-nitroanilino]ethyl methanesulfonate
CID 157211566
2-[2-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-[(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 158338676
N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline
CID 156676530
2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)
CID 162223745
N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
CID 139535385
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
2-benzylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine
CID 166282081

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline?
The IUPAC name of 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline (CID 176780813) is 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline.
What is the SMILES notation for 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline?
The canonical SMILES for 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline is C#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCc3ccncc3C2)c1N(CCC)CCC.
What is the InChIKey of 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline?
The InChIKey is QLUGEWDTLHEBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-4-10-24(11-5-2)22-17(6-3)13-20(26(27)28)14-21(22)31(29,30)25-12-8-18-7-9-23-15-19(18)16-25/h3,7,9,13-15H,4-5,8,10-12,16H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline?
2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline has a molecular weight of 442.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline is sourced from PubChem (CID 176780813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).