7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline

C16H20ClN4O3S- — CID 155100120

IUPAC7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
SMILESCOc1cc2c(N3CCC(CCNS(=O)[O-])CC3)ncnc2cc1Cl
InChIInChI=1S/C16H21ClN4O3S/c1-24-15-8-12-14(9-13(15)17)18-10-19-16(12)21-6-3-11(4-7-21)2-5-20-25(22)23/h8-11,20H,2-7H2,1H3,(H,22,23)/p-1
InChIKeyHNDUOYNTWSENOT-UHFFFAOYSA-M
MW383.88 g/mol
LogP2.28
Rot. Bonds6

About 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline

7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline (PubChem CID 155100120) has the molecular formula C16H20ClN4O3S- and a molecular weight of 383.88 g/mol. Its IUPAC name is 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
PubChem CID155100120
Molecular FormulaC16H20ClN4O3S-
Molecular Weight383.88 g/mol
Exact Mass383.10
IUPAC Name7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
SMILESCOc1cc2c(N3CCC(CCNS(=O)[O-])CC3)ncnc2cc1Cl
InChIInChI=1S/C16H21ClN4O3S/c1-24-15-8-12-14(9-13(15)17)18-10-19-16(12)21-6-3-11(4-7-21)2-5-20-25(22)23/h8-11,20H,2-7H2,1H3,(H,22,23)/p-1
InChIKeyHNDUOYNTWSENOT-UHFFFAOYSA-M
XLogP2.28
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline?
The IUPAC name of 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline (CID 155100120) is 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline.
What is the SMILES notation for 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline?
The canonical SMILES for 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline is COc1cc2c(N3CCC(CCNS(=O)[O-])CC3)ncnc2cc1Cl.
What is the InChIKey of 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline?
The InChIKey is HNDUOYNTWSENOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21ClN4O3S/c1-24-15-8-12-14(9-13(15)17)18-10-19-16(12)21-6-3-11(4-7-21)2-5-20-25(22)23/h8-11,20H,2-7H2,1H3,(H,22,23)/p-1.
What are the key properties of 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline?
7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline has a molecular weight of 383.88 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline is sourced from PubChem (CID 155100120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).