(1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide

C22H24N4O4S — CID 90770722

IUPAC(1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide
SMILESCOc1ccccc1CNc1ccc2cc(NS(=O)(=O)N3C[C@@H]4C[C@H]3CO4)ccc2n1
InChIInChI=1S/C22H24N4O4S/c1-29-21-5-3-2-4-16(21)12-23-22-9-6-15-10-17(7-8-20(15)24-22)25-31(27,28)26-13-19-11-18(26)14-30-19/h2-10,18-19,25H,11-14H2,1H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyDSJRTRCTEYOFHL-OALUTQOASA-N
MW440.53 g/mol
LogP2.99
Rot. Bonds7

About (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide

(1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide (PubChem CID 90770722) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide.

Molecular Properties

Compound Name(1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide
PubChem CID90770722
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name(1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide
SMILESCOc1ccccc1CNc1ccc2cc(NS(=O)(=O)N3C[C@@H]4C[C@H]3CO4)ccc2n1
InChIInChI=1S/C22H24N4O4S/c1-29-21-5-3-2-4-16(21)12-23-22-9-6-15-10-17(7-8-20(15)24-22)25-31(27,28)26-13-19-11-18(26)14-30-19/h2-10,18-19,25H,11-14H2,1H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyDSJRTRCTEYOFHL-OALUTQOASA-N
XLogP2.99
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)methyl]-6-piperidin-1-ylsulfonylquinolin-2-amine
CID 50759706
2-[(2-methoxyphenyl)methylamino]quinoline-6-carbonitrile
CID 68577120
N-[(2-methoxyphenyl)methyl]-6-(2-pyridin-4-ylethenyl)quinolin-2-amine
CID 68576101
N-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]methanesulfonamide
CID 113012399
4-N-[(2-methoxyphenyl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80770615
N-[(2-chlorophenyl)methyl]-6-pyrrolidin-1-ylsulfonylquinolin-2-amine
CID 50806744
N-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]-4-methylbenzenesulfonamide
CID 113012405
6-methoxy-2-N-[(2-methoxyphenyl)methyl]pyridine-2,5-diamine
CID 43260997
N-[(2-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 975932
N-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]-2,2-dimethylpropanamide
CID 113012346
N-[6-[(2-methoxyphenyl)methylamino]pyridazin-3-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113041736
N-[6-[(2-methoxyphenyl)methylamino]pyridazin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113041737

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide?
The IUPAC name of (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide (CID 90770722) is (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide.
What is the SMILES notation for (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide?
The canonical SMILES for (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide is COc1ccccc1CNc1ccc2cc(NS(=O)(=O)N3C[C@@H]4C[C@H]3CO4)ccc2n1.
What is the InChIKey of (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide?
The InChIKey is DSJRTRCTEYOFHL-OALUTQOASA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-29-21-5-3-2-4-16(21)12-23-22-9-6-15-10-17(7-8-20(15)24-22)25-31(27,28)26-13-19-11-18(26)14-30-19/h2-10,18-19,25H,11-14H2,1H3,(H,23,24)/t18-,19-/m0/s1.
What are the key properties of (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide?
(1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide has a molecular weight of 440.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[2-[(2-methoxyphenyl)methylamino]quinolin-6-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide is sourced from PubChem (CID 90770722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).