N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide

C21H33N3O4S — CID 143632213

IUPACN-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)C2CCCCC2)c(C)c1
InChIInChI=1S/C21H33N3O4S/c1-15-11-18(28-5)12-16(2)21(15)29(27)23(3)14-19(25)22-13-20(26)24(4)17-9-7-6-8-10-17/h11-12,17H,6-10,13-14H2,1-5H3,(H,22,25)
InChIKeyJGFVMQXGROGHRM-UHFFFAOYSA-N
MW423.58 g/mol
LogP2.17
Rot. Bonds8

About N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide

N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide (PubChem CID 143632213) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
PubChem CID143632213
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)C2CCCCC2)c(C)c1
InChIInChI=1S/C21H33N3O4S/c1-15-11-18(28-5)12-16(2)21(15)29(27)23(3)14-19(25)22-13-20(26)24(4)17-9-7-6-8-10-17/h11-12,17H,6-10,13-14H2,1-5H3,(H,22,25)
InChIKeyJGFVMQXGROGHRM-UHFFFAOYSA-N
XLogP2.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol
CID 143632212
N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632202
methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine
CID 143761921
N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 25186180
N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632079
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632490
ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate
CID 143632031
N-cyclohexyl-2-[(4-methoxyphenyl)methylamino]-N-methylacetamide
CID 54837999
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
CID 143632122
N-[2-[cycloheptyl(methyl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 112805274
N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632303

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide (CID 143632213) is N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide is COc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)C2CCCCC2)c(C)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?
The InChIKey is JGFVMQXGROGHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-15-11-18(28-5)12-16(2)21(15)29(27)23(3)14-19(25)22-13-20(26)24(4)17-9-7-6-8-10-17/h11-12,17H,6-10,13-14H2,1-5H3,(H,22,25).
What are the key properties of N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?
N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide has a molecular weight of 423.58 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 143632213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).