4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide

C20H26N2O4S2 — CID 46234494

IUPAC4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccccc1CN(C)C(=O)CCCSc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O4S2/c1-22(15-16-7-4-5-8-19(16)26-2)20(23)9-6-14-27-18-12-10-17(11-13-18)21-28(3,24)25/h4-5,7-8,10-13,21H,6,9,14-15H2,1-3H3
InChIKeyIQDVDZRPGXLMBD-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.60
Rot. Bonds10

About 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide

4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 46234494) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID46234494
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccccc1CN(C)C(=O)CCCSc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O4S2/c1-22(15-16-7-4-5-8-19(16)26-2)20(23)9-6-14-27-18-12-10-17(11-13-18)21-28(3,24)25/h4-5,7-8,10-13,21H,6,9,14-15H2,1-3H3
InChIKeyIQDVDZRPGXLMBD-UHFFFAOYSA-N
XLogP3.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide
CID 66679101
N-[(2-methoxyphenyl)methyl]-N-methyl-3-phenylsulfanylpropanamide
CID 46778454
N-[(2-methoxyphenyl)methyl]-N-methyl-4-quinolin-2-ylsulfanylbutanamide
CID 46234651
N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46234490
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 43909023
2-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51099203
7-amino-N-[(2-methoxyphenyl)methyl]-N-methylheptanamide
CID 61027379
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246
N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 60630949
2-amino-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 60718962
N-[(2-methoxyphenyl)methyl]-N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanamide
CID 55347838
3-cyano-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94685610

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide (CID 46234494) is 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide is COc1ccccc1CN(C)C(=O)CCCSc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is IQDVDZRPGXLMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-22(15-16-7-4-5-8-19(16)26-2)20(23)9-6-14-27-18-12-10-17(11-13-18)21-28(3,24)25/h4-5,7-8,10-13,21H,6,9,14-15H2,1-3H3.
What are the key properties of 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 422.57 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 46234494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).