4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

C30H37N5O4S — CID 19420594

IUPAC4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
SMILESCCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)no1
InChIInChI=1S/C30H37N5O4S/c1-2-3-4-5-6-9-29-33-30(34-39-29)24-12-16-27(17-13-24)40(37,38)35-26-14-10-23(11-15-26)18-20-32-22-28(36)25-8-7-19-31-21-25/h7-8,10-17,19,21,28,32,35-36H,2-6,9,18,20,22H2,1H3
InChIKeyMAOUGGYRHFVTDN-UHFFFAOYSA-N
MW563.72 g/mol
LogP5.31
Rot. Bonds16

About 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 19420594) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
PubChem CID19420594
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
SMILESCCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)no1
InChIInChI=1S/C30H37N5O4S/c1-2-3-4-5-6-9-29-33-30(34-39-29)24-12-16-27(17-13-24)40(37,38)35-26-14-10-23(11-15-26)18-20-32-22-28(36)25-8-7-19-31-21-25/h7-8,10-17,19,21,28,32,35-36H,2-6,9,18,20,22H2,1H3
InChIKeyMAOUGGYRHFVTDN-UHFFFAOYSA-N
XLogP5.31
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 19351495
4-(2-heptyl-1,3-oxazol-4-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420495
4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420608
4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351389
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
CID 19420610
N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 19711330
4-[5-[difluoro(phenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351453
4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351426
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 70271628
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 100970830
4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
CID 15483880
4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351397

Frequently Asked Questions

What is the IUPAC name of 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (CID 19420594) is 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is CCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)no1.
What is the InChIKey of 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is MAOUGGYRHFVTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-2-3-4-5-6-9-29-33-30(34-39-29)24-12-16-27(17-13-24)40(37,38)35-26-14-10-23(11-15-26)18-20-32-22-28(36)25-8-7-19-31-21-25/h7-8,10-17,19,21,28,32,35-36H,2-6,9,18,20,22H2,1H3.
What are the key properties of 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?
4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 563.72 g/mol, XLogP of 5.31, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 19420594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).