N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide

C22H32N2O5S — CID 19073210

IUPACN-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(O)CNC(CCCCCO)Cc2ccccc2)ccc1O
InChIInChI=1S/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3
InChIKeyJUHZUCWXDYDXTC-UHFFFAOYSA-N
MW436.57 g/mol
LogP2.55
Rot. Bonds13

About N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide (PubChem CID 19073210) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide
PubChem CID19073210
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC NameN-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(O)CNC(CCCCCO)Cc2ccccc2)ccc1O
InChIInChI=1S/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3
InChIKeyJUHZUCWXDYDXTC-UHFFFAOYSA-N
XLogP2.55
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide (CID 19073210) is N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(O)CNC(CCCCCO)Cc2ccccc2)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is JUHZUCWXDYDXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3.
What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 436.57 g/mol, XLogP of 2.55, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[1-hydroxy-2-[(7-hydroxy-1-phenylheptan-2-yl)amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 19073210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).