N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide

C28H26ClN3O5S — CID 68953629

IUPACN-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide
SMILESCCOc1cc(N(Cc2cccnc2)c2ccc(C(=O)NS(=O)(=O)c3cccc(Cl)c3)cc2)ccc1OC
InChIInChI=1S/C28H26ClN3O5S/c1-3-37-27-17-24(13-14-26(27)36-2)32(19-20-6-5-15-30-18-20)23-11-9-21(10-12-23)28(33)31-38(34,35)25-8-4-7-22(29)16-25/h4-18H,3,19H2,1-2H3,(H,31,33)
InChIKeyISFWFFUKSSFQNU-UHFFFAOYSA-N
MW552.05 g/mol
LogP5.60
Rot. Bonds10

About N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide

N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide (PubChem CID 68953629) has the molecular formula C28H26ClN3O5S and a molecular weight of 552.05 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide
PubChem CID68953629
Molecular FormulaC28H26ClN3O5S
Molecular Weight552.05 g/mol
Exact Mass551.13
IUPAC NameN-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide
SMILESCCOc1cc(N(Cc2cccnc2)c2ccc(C(=O)NS(=O)(=O)c3cccc(Cl)c3)cc2)ccc1OC
InChIInChI=1S/C28H26ClN3O5S/c1-3-37-27-17-24(13-14-26(27)36-2)32(19-20-6-5-15-30-18-20)23-11-9-21(10-12-23)28(33)31-38(34,35)25-8-4-7-22(29)16-25/h4-18H,3,19H2,1-2H3,(H,31,33)
InChIKeyISFWFFUKSSFQNU-UHFFFAOYSA-N
XLogP5.60
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide
CID 68951256
4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 10298288
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3,4-dimethoxybenzohydrazide
CID 55576480
N-(3-chlorophenyl)-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
CID 18453298
4-ethoxy-N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3-methoxybenzohydrazide
CID 30837646
N-[(3-chlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 51158727
N-(3-chlorophenyl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 110360968

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide (CID 68953629) is N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide is CCOc1cc(N(Cc2cccnc2)c2ccc(C(=O)NS(=O)(=O)c3cccc(Cl)c3)cc2)ccc1OC.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide?
The InChIKey is ISFWFFUKSSFQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5S/c1-3-37-27-17-24(13-14-26(27)36-2)32(19-20-6-5-15-30-18-20)23-11-9-21(10-12-23)28(33)31-38(34,35)25-8-4-7-22(29)16-25/h4-18H,3,19H2,1-2H3,(H,31,33).
What are the key properties of N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide?
N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide has a molecular weight of 552.05 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide is sourced from PubChem (CID 68953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).