N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide

C26H24N4O5S2 — CID 23213008

IUPACN-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(Oc1ccc(C(O)CSc2ccc3ccccc3n2)cc1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H24N4O5S2/c1-37(33,34)21-7-4-6-19(15-21)25(32)30(26(27)28)35-20-12-9-18(10-13-20)23(31)16-36-24-14-11-17-5-2-3-8-22(17)29-24/h2-15,23,31H,16H2,1H3,(H3,27,28)
InChIKeyNALKUTLFYAHLDH-UHFFFAOYSA-N
MW536.64 g/mol
LogP3.79
Rot. Bonds8

About N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide

N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide (PubChem CID 23213008) has the molecular formula C26H24N4O5S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide
PubChem CID23213008
Molecular FormulaC26H24N4O5S2
Molecular Weight536.64 g/mol
Exact Mass536.12
IUPAC NameN-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(Oc1ccc(C(O)CSc2ccc3ccccc3n2)cc1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H24N4O5S2/c1-37(33,34)21-7-4-6-19(15-21)25(32)30(26(27)28)35-20-12-9-18(10-13-20)23(31)16-36-24-14-11-17-5-2-3-8-22(17)29-24/h2-15,23,31H,16H2,1H3,(H3,27,28)
InChIKeyNALKUTLFYAHLDH-UHFFFAOYSA-N
XLogP3.79
TPSA146.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide (CID 23213008) is N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide is [H]/N=C(\N)N(Oc1ccc(C(O)CSc2ccc3ccccc3n2)cc1)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide?
The InChIKey is NALKUTLFYAHLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S2/c1-37(33,34)21-7-4-6-19(15-21)25(32)30(26(27)28)35-20-12-9-18(10-13-20)23(31)16-36-24-14-11-17-5-2-3-8-22(17)29-24/h2-15,23,31H,16H2,1H3,(H3,27,28).
What are the key properties of N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide?
N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide has a molecular weight of 536.64 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 23213008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).