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

C37H55N9O7S2 — CID 172953810

IUPACmethane;(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
SMILESC.C.CN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)N4CCNCC4)ccc2-3)CC1.NCCNc1ccc([N+](=O)[O-])c(N2CCCCC2)c1
InChIInChI=1S/C22H27N5O5S2.C13H20N4O2.2CH4/c1-25-10-12-27(13-11-25)34(31,32)17-3-5-19-18-4-2-16(14-20(18)22(24-28)21(19)15-17)33(29,30)26-8-6-23-7-9-26;14-6-7-15-11-4-5-12(17(18)19)13(10-11)16-8-2-1-3-9-16;;/h2-5,14-15,23,28H,6-13H2,1H3;4-5,10,15H,1-3,6-9,14H2;2*1H4/b24-22+;;;
InChIKeyVIFVJJOGVYYHGH-CJQQJREASA-N
MW802.04 g/mol
LogP3.65
Rot. Bonds9

About 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

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 (PubChem CID 172953810) has the molecular formula C37H55N9O7S2 and a molecular weight of 802.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;(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
PubChem CID172953810
Molecular FormulaC37H55N9O7S2
Molecular Weight802.04 g/mol
Exact Mass801.37
IUPAC Namemethane;(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
SMILESC.C.CN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)N4CCNCC4)ccc2-3)CC1.NCCNc1ccc([N+](=O)[O-])c(N2CCCCC2)c1
InChIInChI=1S/C22H27N5O5S2.C13H20N4O2.2CH4/c1-25-10-12-27(13-11-25)34(31,32)17-3-5-19-18-4-2-16(14-20(18)22(24-28)21(19)15-17)33(29,30)26-8-6-23-7-9-26;14-6-7-15-11-4-5-12(17(18)19)13(10-11)16-8-2-1-3-9-16;;/h2-5,14-15,23,28H,6-13H2,1H3;4-5,10,15H,1-3,6-9,14H2;2*1H4/b24-22+;;;
InChIKeyVIFVJJOGVYYHGH-CJQQJREASA-N
XLogP3.65
TPSA207.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.04
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze 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 with MolForge

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Related Compounds

(NE)-N-[2-(4-methylpiperazin-1-yl)sulfonyl-7-piperazin-1-ylsulfonylfluoren-9-ylidene]hydroxylamine
CID 58441879
N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine
CID 3102969
N-[2,7-bis(pyrrolidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamine
CID 1137411
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
CID 30869113
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)N4CCNCC4)ccc2-3)CC1.NCCNc1ccc([N+](=O)[O-])c(N2CCCCC2)c1.
What is the InChIKey of 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?
The InChIKey is VIFVJJOGVYYHGH-CJQQJREASA-N. The full InChI is InChI=1S/C22H27N5O5S2.C13H20N4O2.2CH4/c1-25-10-12-27(13-11-25)34(31,32)17-3-5-19-18-4-2-16(14-20(18)22(24-28)21(19)15-17)33(29,30)26-8-6-23-7-9-26;14-6-7-15-11-4-5-12(17(18)19)13(10-11)16-8-2-1-3-9-16;;/h2-5,14-15,23,28H,6-13H2,1H3;4-5,10,15H,1-3,6-9,14H2;2*1H4/b24-22+;;;.
What are the key properties of 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?
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 has a molecular weight of 802.04 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172953810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).