2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline

C23H29N5O4S — CID 176780749

IUPAC2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1N(CCC)CCC
InChIInChI=1S/C23H29N5O4S/c1-4-11-26(12-5-2)23-19(6-3)17-20(28(29)30)18-21(23)33(31,32)27-15-13-25(14-16-27)22-9-7-8-10-24-22/h3,7-10,17-18H,4-5,11-16H2,1-2H3
InChIKeyHVJHWYKUAXTHGJ-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.11
Rot. Bonds9

About 2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline

2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline (PubChem CID 176780749) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline
PubChem CID176780749
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1N(CCC)CCC
InChIInChI=1S/C23H29N5O4S/c1-4-11-26(12-5-2)23-19(6-3)17-20(28(29)30)18-21(23)33(31,32)27-15-13-25(14-16-27)22-9-7-8-10-24-22/h3,7-10,17-18H,4-5,11-16H2,1-2H3
InChIKeyHVJHWYKUAXTHGJ-UHFFFAOYSA-N
XLogP3.11
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.11
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-ylmethyl)piperazin-1-yl]sulfonylaniline
CID 176780758
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
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
CID 160737241
2-[2-(4-benzylpiperazin-1-yl)sulfonyl-N-(2-bromoethyl)-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-nitro-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
CID 161218032
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-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 17460713
8-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylquinoline
CID 15991639
1-(2,4-difluorophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3465215
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
1-(2,6-difluoro-4-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 172655844

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline (CID 176780749) is 2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline is C#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1N(CCC)CCC.
What is the InChIKey of 2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline?
The InChIKey is HVJHWYKUAXTHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-4-11-26(12-5-2)23-19(6-3)17-20(28(29)30)18-21(23)33(31,32)27-15-13-25(14-16-27)22-9-7-8-10-24-22/h3,7-10,17-18H,4-5,11-16H2,1-2H3.
What are the key properties of 2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline?
2-ethynyl-4-nitro-N,N-dipropyl-6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylaniline has a molecular weight of 471.58 g/mol, XLogP of 3.11, 9 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-ylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 176780749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).