N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide

C21H24N2O5S — CID 18560750

IUPACN-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)CC(O)Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C21H24N2O5S/c1-16-6-8-19(9-7-16)29(27,28)23(10-11-24)14-18(26)13-22-12-17(15-25)20-4-2-3-5-21(20)22/h2-9,12,15,18,24,26H,10-11,13-14H2,1H3
InChIKeyAVTJWJNSGMTWKK-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.81
Rot. Bonds9

About N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide

N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (PubChem CID 18560750) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
PubChem CID18560750
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)CC(O)Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C21H24N2O5S/c1-16-6-8-19(9-7-16)29(27,28)23(10-11-24)14-18(26)13-22-12-17(15-25)20-4-2-3-5-21(20)22/h2-9,12,15,18,24,26H,10-11,13-14H2,1H3
InChIKeyAVTJWJNSGMTWKK-UHFFFAOYSA-N
XLogP1.81
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (CID 18560750) is N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCO)CC(O)Cn2cc(C=O)c3ccccc32)cc1.
What is the InChIKey of N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is AVTJWJNSGMTWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-16-6-8-19(9-7-16)29(27,28)23(10-11-24)14-18(26)13-22-12-17(15-25)20-4-2-3-5-21(20)22/h2-9,12,15,18,24,26H,10-11,13-14H2,1H3.
What are the key properties of N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 18560750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).