N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine

C23H27N7O9S2 — CID 3102969

IUPACN-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine
SMILESCN1CCN(S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)N4CCN(C)CC4)cc2[N+](=O)[O-])C3=NO)CC1
InChIInChI=1S/C23H27N7O9S2/c1-25-3-7-27(8-4-25)40(36,37)15-11-17-21(19(13-15)29(32)33)22-18(23(17)24-31)12-16(14-20(22)30(34)35)41(38,39)28-9-5-26(2)6-10-28/h11-14,31H,3-10H2,1-2H3
InChIKeyKAYXHZGIPIXKID-UHFFFAOYSA-N
MW609.64 g/mol
LogP0.58
Rot. Bonds6

About N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine

N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine (PubChem CID 3102969) has the molecular formula C23H27N7O9S2 and a molecular weight of 609.64 g/mol. Its IUPAC name is N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine
PubChem CID3102969
Molecular FormulaC23H27N7O9S2
Molecular Weight609.64 g/mol
Exact Mass609.13
IUPAC NameN-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine
SMILESCN1CCN(S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)N4CCN(C)CC4)cc2[N+](=O)[O-])C3=NO)CC1
InChIInChI=1S/C23H27N7O9S2/c1-25-3-7-27(8-4-25)40(36,37)15-11-17-21(19(13-15)29(32)33)22-18(23(17)24-31)12-16(14-20(22)30(34)35)41(38,39)28-9-5-26(2)6-10-28/h11-14,31H,3-10H2,1-2H3
InChIKeyKAYXHZGIPIXKID-UHFFFAOYSA-N
XLogP0.58
TPSA200.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 50.58
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
(NE)-N-[2-(4-methylpiperazin-1-yl)sulfonyl-7-piperazin-1-ylsulfonylfluoren-9-ylidene]hydroxylamine
CID 58441879
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
CID 37225286
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
methane;(NE)-N-[2-(4-methylpiperazin-1-yl)sulfonyl-7-piperazin-1-ylsulfonylfluoren-9-ylidene]hydroxylamine;N'-(4-nitro-3-piperidin-1-ylphenyl)ethane-1,2-diamine
CID 172953810
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 133327525
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
(3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol
CID 98794924

Frequently Asked Questions

What is the IUPAC name of N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine?
The IUPAC name of N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine (CID 3102969) is N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine.
What is the SMILES notation for N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine?
The canonical SMILES for N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine is CN1CCN(S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)N4CCN(C)CC4)cc2[N+](=O)[O-])C3=NO)CC1.
What is the InChIKey of N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine?
The InChIKey is KAYXHZGIPIXKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O9S2/c1-25-3-7-27(8-4-25)40(36,37)15-11-17-21(19(13-15)29(32)33)22-18(23(17)24-31)12-16(14-20(22)30(34)35)41(38,39)28-9-5-26(2)6-10-28/h11-14,31H,3-10H2,1-2H3.
What are the key properties of N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine?
N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine has a molecular weight of 609.64 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine is sourced from PubChem (CID 3102969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).