3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C35H34N6O3S2 — CID 118540849

IUPAC3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2ccccc2)cc1-c1cccc(CNCCC2CCNCC2)c1
InChIInChI=1S/C35H34N6O3S2/c36-22-30-20-31(46(42,43)41-35-39-24-40-45-35)10-12-33(30)44-34-11-9-28(27-6-2-1-3-7-27)21-32(34)29-8-4-5-26(19-29)23-38-18-15-25-13-16-37-17-14-25/h1-12,19-21,24-25,37-38H,13-18,23H2,(H,39,40,41)
InChIKeyDPLDQFWAZOESKQ-UHFFFAOYSA-N
MW650.83 g/mol
LogP6.82
Rot. Bonds12

About 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 118540849) has the molecular formula C35H34N6O3S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID118540849
Molecular FormulaC35H34N6O3S2
Molecular Weight650.83 g/mol
Exact Mass650.21
IUPAC Name3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2ccccc2)cc1-c1cccc(CNCCC2CCNCC2)c1
InChIInChI=1S/C35H34N6O3S2/c36-22-30-20-31(46(42,43)41-35-39-24-40-45-35)10-12-33(30)44-34-11-9-28(27-6-2-1-3-7-27)21-32(34)29-8-4-5-26(19-29)23-38-18-15-25-13-16-37-17-14-25/h1-12,19-21,24-25,37-38H,13-18,23H2,(H,39,40,41)
InChIKeyDPLDQFWAZOESKQ-UHFFFAOYSA-N
XLogP6.82
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493
3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719331
4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111126
3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716276
2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid
CID 91902973
[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid
CID 87277522
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71717541
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(2-phenylphenoxy)benzenesulfonamide
CID 71716792
4-[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716180
3-cyano-4-(2-phenylphenoxy)-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 59436540

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 118540849) is 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2ccccc2)cc1-c1cccc(CNCCC2CCNCC2)c1.
What is the InChIKey of 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is DPLDQFWAZOESKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O3S2/c36-22-30-20-31(46(42,43)41-35-39-24-40-45-35)10-12-33(30)44-34-11-9-28(27-6-2-1-3-7-27)21-32(34)29-8-4-5-26(19-29)23-38-18-15-25-13-16-37-17-14-25/h1-12,19-21,24-25,37-38H,13-18,23H2,(H,39,40,41).
What are the key properties of 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 650.83 g/mol, XLogP of 6.82, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118540849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).