4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide

C23H22ClN3O5S — CID 18590176

IUPAC4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccco1)CC(O)Cn1cc(/C=N/O)c2ccccc21
InChIInChI=1S/C23H22ClN3O5S/c24-18-7-9-21(10-8-18)33(30,31)27(16-20-4-3-11-32-20)15-19(28)14-26-13-17(12-25-29)22-5-1-2-6-23(22)26/h1-13,19,28-29H,14-16H2/b25-12+
InChIKeyTYHJVGMJTRSUPW-BRJLIKDPSA-N
MW487.97 g/mol
LogP3.95
Rot. Bonds9

About 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide

4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide (PubChem CID 18590176) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide
PubChem CID18590176
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC Name4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccco1)CC(O)Cn1cc(/C=N/O)c2ccccc21
InChIInChI=1S/C23H22ClN3O5S/c24-18-7-9-21(10-8-18)33(30,31)27(16-20-4-3-11-32-20)15-19(28)14-26-13-17(12-25-29)22-5-1-2-6-23(22)26/h1-13,19,28-29H,14-16H2/b25-12+
InChIKeyTYHJVGMJTRSUPW-BRJLIKDPSA-N
XLogP3.95
TPSA108.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
CID 983501
4-chloro-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 2133941
2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl chloride
CID 50894442
N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 18560750
N-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide
CID 1367681
4-chloro-N-(furan-2-ylmethyl)-N-[(2S)-5-hydroxy-2-methylpentyl]benzenesulfonamide
CID 69466339
2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetamide
CID 50894441
4-chloro-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 121084748
4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid
CID 50894510
1-[3-[(Z)-hydroxyiminomethyl]indol-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 18590376
2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetyl chloride
CID 50894746
2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid
CID 71683435

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide (CID 18590176) is 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccco1)CC(O)Cn1cc(/C=N/O)c2ccccc21.
What is the InChIKey of 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide?
The InChIKey is TYHJVGMJTRSUPW-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c24-18-7-9-21(10-8-18)33(30,31)27(16-20-4-3-11-32-20)15-19(28)14-26-13-17(12-25-29)22-5-1-2-6-23(22)26/h1-13,19,28-29H,14-16H2/b25-12+.
What are the key properties of 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide?
4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide has a molecular weight of 487.97 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 18590176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).