2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline

C24H31N5O4S — CID 176780758

IUPAC2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)c1N(CCC)CCC
InChIInChI=1S/C24H31N5O4S/c1-4-11-27(12-5-2)24-20(6-3)17-22(29(30)31)18-23(24)34(32,33)28-15-13-26(14-16-28)19-21-9-7-8-10-25-21/h3,7-10,17-18H,4-5,11-16,19H2,1-2H3
InChIKeyFZYROGVTQRTGEV-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.10
Rot. Bonds10

About 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline

2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline (PubChem CID 176780758) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline
PubChem CID176780758
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)c1N(CCC)CCC
InChIInChI=1S/C24H31N5O4S/c1-4-11-27(12-5-2)24-20(6-3)17-22(29(30)31)18-23(24)34(32,33)28-15-13-26(14-16-28)19-21-9-7-8-10-25-21/h3,7-10,17-18H,4-5,11-16,19H2,1-2H3
InChIKeyFZYROGVTQRTGEV-UHFFFAOYSA-N
XLogP3.10
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline
CID 176780813
N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
CID 156676449
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline
CID 158729375
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
CID 160737241
1-(2-chloro-4-fluorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 46556545
N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline
CID 156676503
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413660
1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 134017693
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
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline?
The IUPAC name of 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline (CID 176780758) is 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline is C#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)c1N(CCC)CCC.
What is the InChIKey of 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline?
The InChIKey is FZYROGVTQRTGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-4-11-27(12-5-2)24-20(6-3)17-22(29(30)31)18-23(24)34(32,33)28-15-13-26(14-16-28)19-21-9-7-8-10-25-21/h3,7-10,17-18H,4-5,11-16,19H2,1-2H3.
What are the key properties of 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline?
2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline has a molecular weight of 485.61 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-nitro-N,N-dipropyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 176780758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).