[4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate

C18H16ClN4O3S- — CID 175246362

IUPAC[4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate
SMILESNCc1cccc(Nc2c(C(N)=O)cnc3c(Cl)cc(CS(=O)[O-])cc23)c1
InChIInChI=1S/C18H17ClN4O3S/c19-15-6-11(9-27(25)26)5-13-16(14(18(21)24)8-22-17(13)15)23-12-3-1-2-10(4-12)7-20/h1-6,8H,7,9,20H2,(H2,21,24)(H,22,23)(H,25,26)/p-1
InChIKeyHQNMTRICWBMZPY-UHFFFAOYSA-M
MW403.87 g/mol
LogP2.57
Rot. Bonds6

About [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate

[4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate (PubChem CID 175246362) has the molecular formula C18H16ClN4O3S- and a molecular weight of 403.87 g/mol. Its IUPAC name is [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate.

Molecular Properties

Compound Name[4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate
PubChem CID175246362
Molecular FormulaC18H16ClN4O3S-
Molecular Weight403.87 g/mol
Exact Mass403.06
IUPAC Name[4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate
SMILESNCc1cccc(Nc2c(C(N)=O)cnc3c(Cl)cc(CS(=O)[O-])cc23)c1
InChIInChI=1S/C18H17ClN4O3S/c19-15-6-11(9-27(25)26)5-13-16(14(18(21)24)8-22-17(13)15)23-12-3-1-2-10(4-12)7-20/h1-6,8H,7,9,20H2,(H2,21,24)(H,22,23)(H,25,26)/p-1
InChIKeyHQNMTRICWBMZPY-UHFFFAOYSA-M
XLogP2.57
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.57
H-Bond Donors ≤ 53
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 [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate?
The IUPAC name of [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate (CID 175246362) is [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate.
What is the SMILES notation for [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate?
The canonical SMILES for [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate is NCc1cccc(Nc2c(C(N)=O)cnc3c(Cl)cc(CS(=O)[O-])cc23)c1.
What is the InChIKey of [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate?
The InChIKey is HQNMTRICWBMZPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17ClN4O3S/c19-15-6-11(9-27(25)26)5-13-16(14(18(21)24)8-22-17(13)15)23-12-3-1-2-10(4-12)7-20/h1-6,8H,7,9,20H2,(H2,21,24)(H,22,23)(H,25,26)/p-1.
What are the key properties of [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate?
[4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate has a molecular weight of 403.87 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate is sourced from PubChem (CID 175246362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).