3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide

C28H38N4O5S3 — CID 71054762

IUPAC3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(CCC(=O)NC2=NC(c3ccc4c(c3)CCN4S(=O)(=O)CC)CS2)cc1
InChIInChI=1S/C28H38N4O5S3/c1-4-16-31(17-5-2)40(36,37)24-11-7-21(8-12-24)9-14-27(33)30-28-29-25(20-38-28)22-10-13-26-23(19-22)15-18-32(26)39(34,35)6-3/h7-8,10-13,19,25H,4-6,9,14-18,20H2,1-3H3,(H,29,30,33)
InChIKeyMXUZVGIRQKZKBQ-UHFFFAOYSA-N
MW606.84 g/mol
LogP4.10
Rot. Bonds12

About 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide

3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide (PubChem CID 71054762) has the molecular formula C28H38N4O5S3 and a molecular weight of 606.84 g/mol. Its IUPAC name is 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide
PubChem CID71054762
Molecular FormulaC28H38N4O5S3
Molecular Weight606.84 g/mol
Exact Mass606.20
IUPAC Name3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(CCC(=O)NC2=NC(c3ccc4c(c3)CCN4S(=O)(=O)CC)CS2)cc1
InChIInChI=1S/C28H38N4O5S3/c1-4-16-31(17-5-2)40(36,37)24-11-7-21(8-12-24)9-14-27(33)30-28-29-25(20-38-28)22-10-13-26-23(19-22)15-18-32(26)39(34,35)6-3/h7-8,10-13,19,25H,4-6,9,14-18,20H2,1-3H3,(H,29,30,33)
InChIKeyMXUZVGIRQKZKBQ-UHFFFAOYSA-N
XLogP4.10
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.84
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-methylphenyl)propanamide
CID 110303798
N-(5-chloro-2-morpholin-4-ylphenyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27828142
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-(3-fluorophenyl)propanamide
CID 110623309
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876
1-ethylsulfonyl-5-fluoro-2,3-dihydroindole
CID 110713992
3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid
CID 24563287
N-methyl-1-(4-propylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 47784402
N-(1-ethyl-2-oxo-3H-indol-5-yl)-3-(4-methylsulfonylphenyl)propanamide
CID 91624454
3-(4-methylphenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)propanamide
CID 110303774
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-methylsulfonylpropanamide
CID 110623308
3-[4-(diethylsulfamoyl)phenyl]-N-quinolin-2-ylpropanamide
CID 55436052
N,N'-bis[4-(dipropylsulfamoyl)phenyl]decanediamide
CID 17080128

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide (CID 71054762) is 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide is CCCN(CCC)S(=O)(=O)c1ccc(CCC(=O)NC2=NC(c3ccc4c(c3)CCN4S(=O)(=O)CC)CS2)cc1.
What is the InChIKey of 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide?
The InChIKey is MXUZVGIRQKZKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S3/c1-4-16-31(17-5-2)40(36,37)24-11-7-21(8-12-24)9-14-27(33)30-28-29-25(20-38-28)22-10-13-26-23(19-22)15-18-32(26)39(34,35)6-3/h7-8,10-13,19,25H,4-6,9,14-18,20H2,1-3H3,(H,29,30,33).
What are the key properties of 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide?
3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide has a molecular weight of 606.84 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-4,5-dihydro-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 71054762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).