N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide

C24H28ClNO5S — CID 175407430

IUPACN-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide
SMILESCOc1cc(CCN([C@H](C=O)C(C)C)S(C)(=O)=O)ccc1OCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClNO5S/c1-18(2)22(17-27)26(32(4,28)29)14-13-20-9-12-23(24(16-20)30-3)31-15-5-6-19-7-10-21(25)11-8-19/h7-12,16-18,22H,13-15H2,1-4H3/t22-/m1/s1
InChIKeyYHQRPMJOIQYXPC-JOCHJYFZSA-N
MW478.01 g/mol
LogP3.81
Rot. Bonds10

About N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide

N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 175407430) has the molecular formula C24H28ClNO5S and a molecular weight of 478.01 g/mol. Its IUPAC name is N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide
PubChem CID175407430
Molecular FormulaC24H28ClNO5S
Molecular Weight478.01 g/mol
Exact Mass477.14
IUPAC NameN-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide
SMILESCOc1cc(CCN([C@H](C=O)C(C)C)S(C)(=O)=O)ccc1OCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClNO5S/c1-18(2)22(17-27)26(32(4,28)29)14-13-20-9-12-23(24(16-20)30-3)31-15-5-6-19-7-10-21(25)11-8-19/h7-12,16-18,22H,13-15H2,1-4H3/t22-/m1/s1
InChIKeyYHQRPMJOIQYXPC-JOCHJYFZSA-N
XLogP3.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid
CID 87500047
N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide
CID 141470644
[[(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
4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene
CID 22982884
N-[2-[3-methoxy-4-(3-phenylprop-2-ynoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
CID 21337013
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine
CID 78047717
N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 23087643
1-but-2-ynoxy-4-chloro-2-methoxybenzene
CID 131198166
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
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]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide (CID 175407430) is N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide is COc1cc(CCN([C@H](C=O)C(C)C)S(C)(=O)=O)ccc1OCC#Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide?
The InChIKey is YHQRPMJOIQYXPC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28ClNO5S/c1-18(2)22(17-27)26(32(4,28)29)14-13-20-9-12-23(24(16-20)30-3)31-15-5-6-19-7-10-21(25)11-8-19/h7-12,16-18,22H,13-15H2,1-4H3/t22-/m1/s1.
What are the key properties of N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide?
N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 478.01 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 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]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 175407430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).