[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate

C15H21N4O5S- — CID 174772636

IUPAC[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate
SMILESCN1CCN(CCNC(=O)c2ccc(CS(=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N4O5S/c1-17-6-8-18(9-7-17)5-4-16-15(20)13-3-2-12(11-25(23)24)10-14(13)19(21)22/h2-3,10H,4-9,11H2,1H3,(H,16,20)(H,23,24)/p-1
InChIKeyFXNIWFJJCQHBEB-UHFFFAOYSA-M
MW369.42 g/mol
LogP-0.05
Rot. Bonds7

About [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate

[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate (PubChem CID 174772636) has the molecular formula C15H21N4O5S- and a molecular weight of 369.42 g/mol. Its IUPAC name is [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate
PubChem CID174772636
Molecular FormulaC15H21N4O5S-
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate
SMILESCN1CCN(CCNC(=O)c2ccc(CS(=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N4O5S/c1-17-6-8-18(9-7-17)5-4-16-15(20)13-3-2-12(11-25(23)24)10-14(13)19(21)22/h2-3,10H,4-9,11H2,1H3,(H,16,20)(H,23,24)/p-1
InChIKeyFXNIWFJJCQHBEB-UHFFFAOYSA-M
XLogP-0.05
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate?
The IUPAC name of [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate (CID 174772636) is [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate.
What is the SMILES notation for [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate?
The canonical SMILES for [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate is CN1CCN(CCNC(=O)c2ccc(CS(=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate?
The InChIKey is FXNIWFJJCQHBEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N4O5S/c1-17-6-8-18(9-7-17)5-4-16-15(20)13-3-2-12(11-25(23)24)10-14(13)19(21)22/h2-3,10H,4-9,11H2,1H3,(H,16,20)(H,23,24)/p-1.
What are the key properties of [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate?
[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate has a molecular weight of 369.42 g/mol, XLogP of -0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate is sourced from PubChem (CID 174772636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).