N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine

C32H28ClN3O4S — CID 118364950

IUPACN-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine
SMILESO=S(=O)(c1ccc(-c2ccc3nccc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cc1)N1CCOCC1
InChIInChI=1S/C32H28ClN3O4S/c33-29-21-26(9-13-32(29)40-22-23-4-2-1-3-5-23)35-31-14-15-34-30-12-8-25(20-28(30)31)24-6-10-27(11-7-24)41(37,38)36-16-18-39-19-17-36/h1-15,20-21H,16-19,22H2,(H,34,35)
InChIKeyLCCKTDARRGJWHX-UHFFFAOYSA-N
MW586.11 g/mol
LogP6.90
Rot. Bonds8

About N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine

N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine (PubChem CID 118364950) has the molecular formula C32H28ClN3O4S and a molecular weight of 586.11 g/mol. Its IUPAC name is N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine
PubChem CID118364950
Molecular FormulaC32H28ClN3O4S
Molecular Weight586.11 g/mol
Exact Mass585.15
IUPAC NameN-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine
SMILESO=S(=O)(c1ccc(-c2ccc3nccc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cc1)N1CCOCC1
InChIInChI=1S/C32H28ClN3O4S/c33-29-21-26(9-13-32(29)40-22-23-4-2-1-3-5-23)35-31-14-15-34-30-12-8-25(20-28(30)31)24-6-10-27(11-7-24)41(37,38)36-16-18-39-19-17-36/h1-15,20-21H,16-19,22H2,(H,34,35)
InChIKeyLCCKTDARRGJWHX-UHFFFAOYSA-N
XLogP6.90
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine?
The IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine (CID 118364950) is N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine?
The canonical SMILES for N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine is O=S(=O)(c1ccc(-c2ccc3nccc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cc1)N1CCOCC1.
What is the InChIKey of N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine?
The InChIKey is LCCKTDARRGJWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O4S/c33-29-21-26(9-13-32(29)40-22-23-4-2-1-3-5-23)35-31-14-15-34-30-12-8-25(20-28(30)31)24-6-10-27(11-7-24)41(37,38)36-16-18-39-19-17-36/h1-15,20-21H,16-19,22H2,(H,34,35).
What are the key properties of N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine?
N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine has a molecular weight of 586.11 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-phenylmethoxyphenyl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine is sourced from PubChem (CID 118364950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).