2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide

C31H37N7O8S — CID 99658036

IUPAC2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C31H37N7O8S/c1-3-5-12-36(4-2)47(43,44)31-19-25(37(39)40)8-9-26(31)33-32-20-23-6-10-27(28(17-23)38(41)42)35-15-13-34(14-16-35)21-24-7-11-29-30(18-24)46-22-45-29/h6-11,17-20,33H,3-5,12-16,21-22H2,1-2H3/b32-20-
InChIKeyUNUSJZCFQPZSSR-RGXNXFOYSA-N
MW667.75 g/mol
LogP4.81
Rot. Bonds14

About 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide

2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide (PubChem CID 99658036) has the molecular formula C31H37N7O8S and a molecular weight of 667.75 g/mol. Its IUPAC name is 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide
PubChem CID99658036
Molecular FormulaC31H37N7O8S
Molecular Weight667.75 g/mol
Exact Mass667.24
IUPAC Name2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C31H37N7O8S/c1-3-5-12-36(4-2)47(43,44)31-19-25(37(39)40)8-9-26(31)33-32-20-23-6-10-27(28(17-23)38(41)42)35-15-13-34(14-16-35)21-24-7-11-29-30(18-24)46-22-45-29/h6-11,17-20,33H,3-5,12-16,21-22H2,1-2H3/b32-20-
InChIKeyUNUSJZCFQPZSSR-RGXNXFOYSA-N
XLogP4.81
TPSA172.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 124530056
5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 137035005
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4587772
N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137172506
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline
CID 93145591
N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 98071319
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
N,N-diethyl-2-[(2Z)-2-[(5-morpholin-4-ylthiophen-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 6145031
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126011066
N,N-diethyl-5-nitro-2-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060858
N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3391598

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide (CID 99658036) is 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide is CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide?
The InChIKey is UNUSJZCFQPZSSR-RGXNXFOYSA-N. The full InChI is InChI=1S/C31H37N7O8S/c1-3-5-12-36(4-2)47(43,44)31-19-25(37(39)40)8-9-26(31)33-32-20-23-6-10-27(28(17-23)38(41)42)35-15-13-34(14-16-35)21-24-7-11-29-30(18-24)46-22-45-29/h6-11,17-20,33H,3-5,12-16,21-22H2,1-2H3/b32-20-.
What are the key properties of 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide?
2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide has a molecular weight of 667.75 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 99658036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).