1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea

C33H33N5O5S — CID 146549552

IUPAC1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
SMILESCCCOc1ccc(-c2noc([C@@H](Cc3ccccc3)NC(=O)Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1
InChIInChI=1S/C33H33N5O5S/c1-3-21-42-28-17-11-25(12-18-28)31-36-32(43-37-31)30(22-24-7-5-4-6-8-24)35-33(39)34-26-13-15-27(16-14-26)38-44(40,41)29-19-9-23(2)10-20-29/h4-20,30,38H,3,21-22H2,1-2H3,(H2,34,35,39)/t30-/m1/s1
InChIKeyGHPLSGHXQKPCQY-SSEXGKCCSA-N
MW611.72 g/mol
LogP6.74
Rot. Bonds12

About 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea

1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea (PubChem CID 146549552) has the molecular formula C33H33N5O5S and a molecular weight of 611.72 g/mol. Its IUPAC name is 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea.

Molecular Properties

Compound Name1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
PubChem CID146549552
Molecular FormulaC33H33N5O5S
Molecular Weight611.72 g/mol
Exact Mass611.22
IUPAC Name1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
SMILESCCCOc1ccc(-c2noc([C@@H](Cc3ccccc3)NC(=O)Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1
InChIInChI=1S/C33H33N5O5S/c1-3-21-42-28-17-11-25(12-18-28)31-36-32(43-37-31)30(22-24-7-5-4-6-8-24)35-33(39)34-26-13-15-27(16-14-26)38-44(40,41)29-19-9-23(2)10-20-29/h4-20,30,38H,3,21-22H2,1-2H3,(H2,34,35,39)/t30-/m1/s1
InChIKeyGHPLSGHXQKPCQY-SSEXGKCCSA-N
XLogP6.74
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 92728786
1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea
CID 42797891
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
CID 74510096
(2R)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-pentyl-3-phenylpropanamide
CID 137435183
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-2-phenoxyacetamide
CID 42797745
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 17354607
tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate
CID 137435192
N-[1-[3-[4-(benzenesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 46380476
1-[4-(benzenesulfonamido)phenyl]-3-[2-(4-methoxyphenyl)-1-(1H-pyrazol-4-yl)ethyl]urea
CID 135223126
1-(3-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea
CID 42797901
N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 50823172
4-methyl-N-[(1S)-2-phenyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 98695111

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea?
The IUPAC name of 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea (CID 146549552) is 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea.
What is the SMILES notation for 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea?
The canonical SMILES for 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea is CCCOc1ccc(-c2noc([C@@H](Cc3ccccc3)NC(=O)Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1.
What is the InChIKey of 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea?
The InChIKey is GHPLSGHXQKPCQY-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H33N5O5S/c1-3-21-42-28-17-11-25(12-18-28)31-36-32(43-37-31)30(22-24-7-5-4-6-8-24)35-33(39)34-26-13-15-27(16-14-26)38-44(40,41)29-19-9-23(2)10-20-29/h4-20,30,38H,3,21-22H2,1-2H3,(H2,34,35,39)/t30-/m1/s1.
What are the key properties of 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea?
1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea has a molecular weight of 611.72 g/mol, XLogP of 6.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-[(1R)-2-phenyl-1-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea is sourced from PubChem (CID 146549552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).