N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride

C31H34ClN3O6S — CID 54712272

IUPACN-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
SMILESC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl
InChIInChI=1S/C31H33N3O6S.ClH/c1-21-12-14-24(15-13-21)41(37,38)33-32-22(2)26(20-34-16-18-39-19-17-34)28(23-8-4-3-5-9-23)29-30(35)25-10-6-7-11-27(25)40-31(29)36;/h3-15,26,28,33,35H,16-20H2,1-2H3;1H/b32-22+;
InChIKeyMUOCHQDRHGZWCU-BMFJENFKSA-N
MW612.15 g/mol
LogP4.66
Rot. Bonds9

About N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride

N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 54712272) has the molecular formula C31H34ClN3O6S and a molecular weight of 612.15 g/mol. Its IUPAC name is N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
PubChem CID54712272
Molecular FormulaC31H34ClN3O6S
Molecular Weight612.15 g/mol
Exact Mass611.19
IUPAC NameN-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
SMILESC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl
InChIInChI=1S/C31H33N3O6S.ClH/c1-21-12-14-24(15-13-21)41(37,38)33-32-22(2)26(20-34-16-18-39-19-17-34)28(23-8-4-3-5-9-23)29-30(35)25-10-6-7-11-27(25)40-31(29)36;/h3-15,26,28,33,35H,16-20H2,1-2H3;1H/b32-22+;
InChIKeyMUOCHQDRHGZWCU-BMFJENFKSA-N
XLogP4.66
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.15
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride (CID 54712272) is N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride is C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl.
What is the InChIKey of N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is MUOCHQDRHGZWCU-BMFJENFKSA-N. The full InChI is InChI=1S/C31H33N3O6S.ClH/c1-21-12-14-24(15-13-21)41(37,38)33-32-22(2)26(20-34-16-18-39-19-17-34)28(23-8-4-3-5-9-23)29-30(35)25-10-6-7-11-27(25)40-31(29)36;/h3-15,26,28,33,35H,16-20H2,1-2H3;1H/b32-22+;.
What are the key properties of N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride?
N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 612.15 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 54712272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).