N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

C23H32N4O5S — CID 143631952

IUPACN-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)Cc2ccc(NC(N)=O)cc2)c(C)c1
InChIInChI=1S/C23H32N4O5S/c1-16-12-20(31-5)13-17(2)22(16)33(30)27(4)10-11-32-15-21(28)26(3)14-18-6-8-19(9-7-18)25-23(24)29/h6-9,12-13H,10-11,14-15H2,1-5H3,(H3,24,25,29)
InChIKeyWPBSFHMRRUSBKE-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.43
Rot. Bonds11

About N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 143631952) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
PubChem CID143631952
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC NameN-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)Cc2ccc(NC(N)=O)cc2)c(C)c1
InChIInChI=1S/C23H32N4O5S/c1-16-12-20(31-5)13-17(2)22(16)33(30)27(4)10-11-32-15-21(28)26(3)14-18-6-8-19(9-7-18)25-23(24)29/h6-9,12-13H,10-11,14-15H2,1-5H3,(H3,24,25,29)
InChIKeyWPBSFHMRRUSBKE-UHFFFAOYSA-N
XLogP2.43
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide
CID 143632449
ethyl 4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzoate
CID 143632740
N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143632013
N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631969
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 143631851
N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143761679
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
CID 143632262
N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631858
N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143632337
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
CID 143749576
N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide
CID 143631926
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
CID 143632122

Frequently Asked Questions

What is the IUPAC name of N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?
The IUPAC name of N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (CID 143631952) is N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.
What is the SMILES notation for N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?
The canonical SMILES for N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)Cc2ccc(NC(N)=O)cc2)c(C)c1.
What is the InChIKey of N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?
The InChIKey is WPBSFHMRRUSBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-16-12-20(31-5)13-17(2)22(16)33(30)27(4)10-11-32-15-21(28)26(3)14-18-6-8-19(9-7-18)25-23(24)29/h6-9,12-13H,10-11,14-15H2,1-5H3,(H3,24,25,29).
What are the key properties of N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?
N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 476.60 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 143631952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).