3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide

C29H35N3O5S2 — CID 100796384

IUPAC3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H35N3O5S2/c1-23(26-7-3-2-4-8-26)31-38(34,35)27-14-9-24(10-15-27)13-18-29(33)30-20-19-25-11-16-28(17-12-25)39(36,37)32-21-5-6-22-32/h2-4,7-12,14-17,23,31H,5-6,13,18-22H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyUXGVRGILQZTKFJ-QHCPKHFHSA-N
MW569.75 g/mol
LogP3.80
Rot. Bonds12

About 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide

3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide (PubChem CID 100796384) has the molecular formula C29H35N3O5S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
PubChem CID100796384
Molecular FormulaC29H35N3O5S2
Molecular Weight569.75 g/mol
Exact Mass569.20
IUPAC Name3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H35N3O5S2/c1-23(26-7-3-2-4-8-26)31-38(34,35)27-14-9-24(10-15-27)13-18-29(33)30-20-19-25-11-16-28(17-12-25)39(36,37)32-21-5-6-22-32/h2-4,7-12,14-17,23,31H,5-6,13,18-22H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyUXGVRGILQZTKFJ-QHCPKHFHSA-N
XLogP3.80
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
3-[4-(propylsulfamoyl)phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796461
N-(2-phenylbutyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43016058
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 40730942
N-[(2-chlorophenyl)methyl]-3-[4-(1-phenylethylsulfamoyl)phenyl]propanamide
CID 4543169
N-phenyl-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 1007033
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
N-[[(2R)-oxolan-2-yl]methyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 1007008
N-[2-(3-fluorophenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26996547
3-[4-(1-phenylethylsulfamoyl)phenyl]-N-(pyridin-4-ylmethyl)propanamide
CID 18552568
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27861128

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide?
The IUPAC name of 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide (CID 100796384) is 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide is C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide?
The InChIKey is UXGVRGILQZTKFJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35N3O5S2/c1-23(26-7-3-2-4-8-26)31-38(34,35)27-14-9-24(10-15-27)13-18-29(33)30-20-19-25-11-16-28(17-12-25)39(36,37)32-21-5-6-22-32/h2-4,7-12,14-17,23,31H,5-6,13,18-22H2,1H3,(H,30,33)/t23-/m0/s1.
What are the key properties of 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide?
3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide has a molecular weight of 569.75 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide is sourced from PubChem (CID 100796384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).