N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide

C33H43N5O3S2 — CID 100970830

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
SMILESCCCCCCCCc1csc(N(C)c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIInChI=1S/C33H43N5O3S2/c1-3-4-5-6-7-8-11-29-25-42-33(36-29)38(2)30-16-18-31(19-17-30)43(40,41)37-28-14-12-26(13-15-28)20-22-35-24-32(39)27-10-9-21-34-23-27/h9-10,12-19,21,23,25,32,35,37,39H,3-8,11,20,22,24H2,1-2H3/t32-/m0/s1
InChIKeyDFTRSITVEVSHGD-YTTGMZPUSA-N
MW621.87 g/mol
LogP6.88
Rot. Bonds18

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide (PubChem CID 100970830) has the molecular formula C33H43N5O3S2 and a molecular weight of 621.87 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
PubChem CID100970830
Molecular FormulaC33H43N5O3S2
Molecular Weight621.87 g/mol
Exact Mass621.28
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
SMILESCCCCCCCCc1csc(N(C)c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIInChI=1S/C33H43N5O3S2/c1-3-4-5-6-7-8-11-29-25-42-33(36-29)38(2)30-16-18-31(19-17-30)43(40,41)37-28-14-12-26(13-15-28)20-22-35-24-32(39)27-10-9-21-34-23-27/h9-10,12-19,21,23,25,32,35,37,39H,3-8,11,20,22,24H2,1-2H3/t32-/m0/s1
InChIKeyDFTRSITVEVSHGD-YTTGMZPUSA-N
XLogP6.88
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 56.88
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
The IUPAC name of 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) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide is CCCCCCCCc1csc(N(C)c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
The InChIKey is DFTRSITVEVSHGD-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H43N5O3S2/c1-3-4-5-6-7-8-11-29-25-42-33(36-29)38(2)30-16-18-31(19-17-30)43(40,41)37-28-14-12-26(13-15-28)20-22-35-24-32(39)27-10-9-21-34-23-27/h9-10,12-19,21,23,25,32,35,37,39H,3-8,11,20,22,24H2,1-2H3/t32-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide has a molecular weight of 621.87 g/mol, XLogP of 6.88, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 100970830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).