4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide

C27H30N2O5S — CID 53245822

IUPAC4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESCOc1cc(/C=C/c2ccc(S(=O)(=O)N(CCO)CCO)cc2)ccc1/C=C/c1ccc(N)cc1
InChIInChI=1S/C27H30N2O5S/c1-34-27-20-23(5-11-24(27)10-4-22-6-12-25(28)13-7-22)3-2-21-8-14-26(15-9-21)35(32,33)29(16-18-30)17-19-31/h2-15,20,30-31H,16-19,28H2,1H3/b3-2+,10-4+
InChIKeyHIWNXJCTHNWBDL-KHVHPYDTSA-N
MW494.61 g/mol
LogP3.59
Rot. Bonds11

About 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide

4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide (PubChem CID 53245822) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
PubChem CID53245822
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESCOc1cc(/C=C/c2ccc(S(=O)(=O)N(CCO)CCO)cc2)ccc1/C=C/c1ccc(N)cc1
InChIInChI=1S/C27H30N2O5S/c1-34-27-20-23(5-11-24(27)10-4-22-6-12-25(28)13-7-22)3-2-21-8-14-26(15-9-21)35(32,33)29(16-18-30)17-19-31/h2-15,20,30-31H,16-19,28H2,1H3/b3-2+,10-4+
InChIKeyHIWNXJCTHNWBDL-KHVHPYDTSA-N
XLogP3.59
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-2,5-dimethoxyphenyl]ethenyl]aniline;propane
CID 90729322
4-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 88561091
4-[2-(3,4-dimethoxyphenyl)ethenyl]benzene-1,3-diamine
CID 86013631
4-amino-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 113431290
4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline
CID 162078157
3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 61217996
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
(E)-3-(4-aminophenyl)-N-[2-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359857
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate
CID 32940454
N,N-bis(2-hydroxyethyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 61233827

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide (CID 53245822) is 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide is COc1cc(/C=C/c2ccc(S(=O)(=O)N(CCO)CCO)cc2)ccc1/C=C/c1ccc(N)cc1.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is HIWNXJCTHNWBDL-KHVHPYDTSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-34-27-20-23(5-11-24(27)10-4-22-6-12-25(28)13-7-22)3-2-21-8-14-26(15-9-21)35(32,33)29(16-18-30)17-19-31/h2-15,20,30-31H,16-19,28H2,1H3/b3-2+,10-4+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 494.61 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 53245822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).