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

C23H31N5O5S2+2 — CID 3340443

IUPACN-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc2-3)CC1
InChIInChI=1S/C23H29N5O5S2/c1-25-7-11-27(12-8-25)34(30,31)17-3-5-19-20-6-4-18(16-22(20)23(24-29)21(19)15-17)35(32,33)28-13-9-26(2)10-14-28/h3-6,15-16,29H,7-14H2,1-2H3/p+2
InChIKeyIDKUGTHARHYDKV-UHFFFAOYSA-P
MW521.67 g/mol
LogP-2.07
Rot. Bonds4

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

N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine (PubChem CID 3340443) has the molecular formula C23H31N5O5S2+2 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine
PubChem CID3340443
Molecular FormulaC23H31N5O5S2+2
Molecular Weight521.67 g/mol
Exact Mass521.18
IUPAC NameN-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc2-3)CC1
InChIInChI=1S/C23H29N5O5S2/c1-25-7-11-27(12-8-25)34(30,31)17-3-5-19-20-6-4-18(16-22(20)23(24-29)21(19)15-17)35(32,33)28-13-9-26(2)10-14-28/h3-6,15-16,29H,7-14H2,1-2H3/p+2
InChIKeyIDKUGTHARHYDKV-UHFFFAOYSA-P
XLogP-2.07
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[2,7-bis(pyrrolidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamine
CID 1137411
(NE)-N-[2-(4-methylpiperazin-1-yl)sulfonyl-7-piperazin-1-ylsulfonylfluoren-9-ylidene]hydroxylamine
CID 58441879
2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione
CID 7074376
N-[7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylfluoren-9-ylidene]hydroxylamine
CID 1120272
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
CID 6972146
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
CID 2429370
1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 7366109
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-[(9Z)-7-(4,4-dimethylcyclohexyl)sulfonyl-9-hydroxyiminofluoren-2-yl]sulfonyl-4-(4-fluoro-2-hydroxyphenyl)piperidin-4-ol
CID 155077314

Frequently Asked Questions

What is the IUPAC name of N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine?
The IUPAC name of N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine (CID 3340443) is N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine.
What is the SMILES notation for N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine?
The canonical SMILES for N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine is C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc2-3)CC1.
What is the InChIKey of N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine?
The InChIKey is IDKUGTHARHYDKV-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29N5O5S2/c1-25-7-11-27(12-8-25)34(30,31)17-3-5-19-20-6-4-18(16-22(20)23(24-29)21(19)15-17)35(32,33)28-13-9-26(2)10-14-28/h3-6,15-16,29H,7-14H2,1-2H3/p+2.
What are the key properties of N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine?
N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine has a molecular weight of 521.67 g/mol, XLogP of -2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine is sourced from PubChem (CID 3340443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).