2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide

C25H23ClN4O5S — CID 135530014

IUPAC2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCCO)cc1)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C25H23ClN4O5S/c26-18-9-11-19(12-10-18)30(36(34,35)20-13-7-17(8-14-20)4-3-15-31)16-23(32)28-29-24-21-5-1-2-6-22(21)27-25(24)33/h1-2,5-14,27,31,33H,3-4,15-16H2/b29-28+
InChIKeyOGTILQOJHQIUDC-ZQHSETAFSA-N
MW527.00 g/mol
LogP4.96
Rot. Bonds9

About 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide

2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (PubChem CID 135530014) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
PubChem CID135530014
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC Name2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCCO)cc1)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C25H23ClN4O5S/c26-18-9-11-19(12-10-18)30(36(34,35)20-13-7-17(8-14-20)4-3-15-31)16-23(32)28-29-24-21-5-1-2-6-22(21)27-25(24)33/h1-2,5-14,27,31,33H,3-4,15-16H2/b29-28+
InChIKeyOGTILQOJHQIUDC-ZQHSETAFSA-N
XLogP4.96
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (CID 135530014) is 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCCO)cc1)/N=N/c1c(O)[nH]c2ccccc12.
What is the InChIKey of 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The InChIKey is OGTILQOJHQIUDC-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c26-18-9-11-19(12-10-18)30(36(34,35)20-13-7-17(8-14-20)4-3-15-31)16-23(32)28-29-24-21-5-1-2-6-22(21)27-25(24)33/h1-2,5-14,27,31,33H,3-4,15-16H2/b29-28+.
What are the key properties of 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide has a molecular weight of 527.00 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-[4-(3-hydroxypropyl)phenyl]sulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 135530014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).