4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline

C27H31N3O6S — CID 68954680

IUPAC4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
SMILESCOc1ccc(N(Cc2cccnc2)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC1CCCO1
InChIInChI=1S/C27H31N3O6S/c1-33-25-10-9-23(18-26(25)36-27-8-4-14-35-27)30(20-21-5-3-11-28-19-21)22-6-2-7-24(17-22)37(31,32)29-12-15-34-16-13-29/h2-3,5-7,9-11,17-19,27H,4,8,12-16,20H2,1H3
InChIKeyIHSGSFDFZXRTLX-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.96
Rot. Bonds9

About 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline

4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline (PubChem CID 68954680) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
PubChem CID68954680
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
SMILESCOc1ccc(N(Cc2cccnc2)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC1CCCO1
InChIInChI=1S/C27H31N3O6S/c1-33-25-10-9-23(18-26(25)36-27-8-4-14-35-27)30(20-21-5-3-11-28-19-21)22-6-2-7-24(17-22)37(31,32)29-12-15-34-16-13-29/h2-3,5-7,9-11,17-19,27H,4,8,12-16,20H2,1H3
InChIKeyIHSGSFDFZXRTLX-UHFFFAOYSA-N
XLogP3.96
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
CID 68952987
N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide
CID 68951256
3-cyclopentyloxy-4-methoxy-N-[4-(oxolan-2-yloxy)phenyl]-N-(pyridin-3-ylmethyl)aniline
CID 22747709
5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid
CID 10323212
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 43069830
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
N-(3-chloro-4-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 10224353
3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 22747558
tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
CID 10433759
N-(3-cyclopentyloxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazin-2-amine
CID 22747548
3-cyclopentyloxy-4-methoxy-N-(2-methylphenyl)-N-(pyridin-3-ylmethyl)aniline
CID 18453304

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline (CID 68954680) is 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline is COc1ccc(N(Cc2cccnc2)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC1CCCO1.
What is the InChIKey of 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is IHSGSFDFZXRTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-33-25-10-9-23(18-26(25)36-27-8-4-14-35-27)30(20-21-5-3-11-28-19-21)22-6-2-7-24(17-22)37(31,32)29-12-15-34-16-13-29/h2-3,5-7,9-11,17-19,27H,4,8,12-16,20H2,1H3.
What are the key properties of 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline?
4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 525.63 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 68954680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).