N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide

C25H30ClNO5S — CID 141470644

IUPACN-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide
SMILESCCS(=O)(=O)C(C(=O)NCCc1ccc(OCC#Cc2ccc(Cl)cc2)c(OC)c1)C(C)C
InChIInChI=1S/C25H30ClNO5S/c1-5-33(29,30)24(18(2)3)25(28)27-15-14-20-10-13-22(23(17-20)31-4)32-16-6-7-19-8-11-21(26)12-9-19/h8-13,17-18,24H,5,14-16H2,1-4H3,(H,27,28)
InChIKeySPRUHRVHDBKBBD-UHFFFAOYSA-N
MW492.04 g/mol
LogP3.90
Rot. Bonds10

About N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide

N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide (PubChem CID 141470644) has the molecular formula C25H30ClNO5S and a molecular weight of 492.04 g/mol. Its IUPAC name is N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide
PubChem CID141470644
Molecular FormulaC25H30ClNO5S
Molecular Weight492.04 g/mol
Exact Mass491.15
IUPAC NameN-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide
SMILESCCS(=O)(=O)C(C(=O)NCCc1ccc(OCC#Cc2ccc(Cl)cc2)c(OC)c1)C(C)C
InChIInChI=1S/C25H30ClNO5S/c1-5-33(29,30)24(18(2)3)25(28)27-15-14-20-10-13-22(23(17-20)31-4)32-16-6-7-19-8-11-21(26)12-9-19/h8-13,17-18,24H,5,14-16H2,1-4H3,(H,27,28)
InChIKeySPRUHRVHDBKBBD-UHFFFAOYSA-N
XLogP3.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid
CID 155012490
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide;N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]butanamide
CID 161495570
N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 175407430
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051
N-[2-[4-[2-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]ethyl]-2-(ethylsulfonylamino)-3-methylbutanamide
CID 70884476
(2R)-2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 51532938
(2R)-3-(4-chlorophenoxy)-2-ethoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258614
2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide
CID 22898924
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide?
The IUPAC name of N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide (CID 141470644) is N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide.
What is the SMILES notation for N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide?
The canonical SMILES for N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide is CCS(=O)(=O)C(C(=O)NCCc1ccc(OCC#Cc2ccc(Cl)cc2)c(OC)c1)C(C)C.
What is the InChIKey of N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide?
The InChIKey is SPRUHRVHDBKBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO5S/c1-5-33(29,30)24(18(2)3)25(28)27-15-14-20-10-13-22(23(17-20)31-4)32-16-6-7-19-8-11-21(26)12-9-19/h8-13,17-18,24H,5,14-16H2,1-4H3,(H,27,28).
What are the key properties of N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide?
N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide has a molecular weight of 492.04 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide is sourced from PubChem (CID 141470644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).