3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide

C27H29ClN2O4S — CID 130466995

IUPAC3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide
SMILESCOc1ccc(C(C)CC(=O)Nc2ccc(S(=O)(=O)Cc3ccc4c(c3)CN(C)C4)cc2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-18(20-6-11-26(34-3)25(28)14-20)12-27(31)29-23-7-9-24(10-8-23)35(32,33)17-19-4-5-21-15-30(2)16-22(21)13-19/h4-11,13-14,18H,12,15-17H2,1-3H3,(H,29,31)
InChIKeyYDMXCFWPSXKMQY-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.40
Rot. Bonds8

About 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide

3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide (PubChem CID 130466995) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide
PubChem CID130466995
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide
SMILESCOc1ccc(C(C)CC(=O)Nc2ccc(S(=O)(=O)Cc3ccc4c(c3)CN(C)C4)cc2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-18(20-6-11-26(34-3)25(28)14-20)12-27(31)29-23-7-9-24(10-8-23)35(32,33)17-19-4-5-21-15-30(2)16-22(21)13-19/h4-11,13-14,18H,12,15-17H2,1-3H3,(H,29,31)
InChIKeyYDMXCFWPSXKMQY-UHFFFAOYSA-N
XLogP5.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
CID 130447726
1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
CID 130447494
1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447303
1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 130447293
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
[4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 167264013
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2978975
N-(3-chloro-4-methoxyphenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24536423
N-(3-chloro-4-methoxyphenyl)-3-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 5055466
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008
3-chloro-4-methoxy-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 29105745
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide (CID 130466995) is 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide is COc1ccc(C(C)CC(=O)Nc2ccc(S(=O)(=O)Cc3ccc4c(c3)CN(C)C4)cc2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide?
The InChIKey is YDMXCFWPSXKMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-18(20-6-11-26(34-3)25(28)14-20)12-27(31)29-23-7-9-24(10-8-23)35(32,33)17-19-4-5-21-15-30(2)16-22(21)13-19/h4-11,13-14,18H,12,15-17H2,1-3H3,(H,29,31).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide?
3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide has a molecular weight of 513.06 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide is sourced from PubChem (CID 130466995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).