N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide

C27H30N2O8S2 — CID 67687378

IUPACN-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C)cc3S)cc(C(=O)N3CCOCC3)cc2OCCO)c1
InChIInChI=1S/C27H30N2O8S2/c1-18-6-7-25(24(38)14-18)39(32,33)28-22-15-19(27(31)29-8-11-35-12-9-29)16-23(36-13-10-30)26(22)37-21-5-3-4-20(17-21)34-2/h3-7,14-17,28,30,38H,8-13H2,1-2H3
InChIKeyIKCZPOQEWJNSFY-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.73
Rot. Bonds10

About N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide

N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide (PubChem CID 67687378) has the molecular formula C27H30N2O8S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide
PubChem CID67687378
Molecular FormulaC27H30N2O8S2
Molecular Weight574.68 g/mol
Exact Mass574.14
IUPAC NameN-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C)cc3S)cc(C(=O)N3CCOCC3)cc2OCCO)c1
InChIInChI=1S/C27H30N2O8S2/c1-18-6-7-25(24(38)14-18)39(32,33)28-22-15-19(27(31)29-8-11-35-12-9-29)16-23(36-13-10-30)26(22)37-21-5-3-4-20(17-21)34-2/h3-7,14-17,28,30,38H,8-13H2,1-2H3
InChIKeyIKCZPOQEWJNSFY-UHFFFAOYSA-N
XLogP3.73
TPSA123.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-N-[2-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 31813143
N-(3-methoxyphenyl)-2-[4-(morpholine-4-carbonyl)anilino]acetamide
CID 54832632
2,5-dimethyl-N-[3-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 30684576
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 19432678
[3-[(2,5-dimethylphenyl)methoxy]phenyl]-morpholin-4-ylmethanone
CID 13176465
2,5-dimethyl-N-[2-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 24663235
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate
CID 23288591
[2-(3-methoxyphenyl)-6-methylquinolin-4-yl]-morpholin-4-ylmethanone
CID 42750037
ethane;(6-methylnaphthalen-2-yl)-morpholin-4-ylmethanone
CID 143890558
[(2R)-2-[(3-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 93327745
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-(morpholine-4-carbonyl)phenyl]pentanamide
CID 54783853
[3-[2-(4-fluorophenoxy)ethylamino]-4-methoxyphenyl]-morpholin-4-ylmethanone
CID 60600662

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide?
The IUPAC name of N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide (CID 67687378) is N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C)cc3S)cc(C(=O)N3CCOCC3)cc2OCCO)c1.
What is the InChIKey of N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide?
The InChIKey is IKCZPOQEWJNSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8S2/c1-18-6-7-25(24(38)14-18)39(32,33)28-22-15-19(27(31)29-8-11-35-12-9-29)16-23(36-13-10-30)26(22)37-21-5-3-4-20(17-21)34-2/h3-7,14-17,28,30,38H,8-13H2,1-2H3.
What are the key properties of N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide?
N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide has a molecular weight of 574.68 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyethoxy)-2-(3-methoxyphenoxy)-5-(morpholine-4-carbonyl)phenyl]-4-methyl-2-sulfanylbenzenesulfonamide is sourced from PubChem (CID 67687378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).