2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide

C27H44N4O5S — CID 59598033

IUPAC2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)CC2CCCC(CN3CCCC3)C2)c(C)c1
InChIInChI=1S/C27H44N4O5S/c1-20-13-24(36-5)14-21(2)27(20)37(34,35)30(4)19-25(32)28-16-26(33)29(3)17-22-9-8-10-23(15-22)18-31-11-6-7-12-31/h13-14,22-23H,6-12,15-19H2,1-5H3,(H,28,32)
InChIKeyHILIYMBJLMHDAG-UHFFFAOYSA-N
MW536.74 g/mol
LogP2.41
Rot. Bonds11

About 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide

2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide (PubChem CID 59598033) has the molecular formula C27H44N4O5S and a molecular weight of 536.74 g/mol. Its IUPAC name is 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide
PubChem CID59598033
Molecular FormulaC27H44N4O5S
Molecular Weight536.74 g/mol
Exact Mass536.30
IUPAC Name2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)CC2CCCC(CN3CCCC3)C2)c(C)c1
InChIInChI=1S/C27H44N4O5S/c1-20-13-24(36-5)14-21(2)27(20)37(34,35)30(4)19-25(32)28-16-26(33)29(3)17-22-9-8-10-23(15-22)18-31-11-6-7-12-31/h13-14,22-23H,6-12,15-19H2,1-5H3,(H,28,32)
InChIKeyHILIYMBJLMHDAG-UHFFFAOYSA-N
XLogP2.41
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 68643576
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59597502
2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide
CID 160765544
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide
CID 25192957
N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 25186180
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide
CID 59597512
N-(cyclohexylmethyl)-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 68643504
2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide
CID 58116333
bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride
CID 159856385
2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 59597561
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide
CID 70797127
N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59598100

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide (CID 59598033) is 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)CC2CCCC(CN3CCCC3)C2)c(C)c1.
What is the InChIKey of 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide?
The InChIKey is HILIYMBJLMHDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5S/c1-20-13-24(36-5)14-21(2)27(20)37(34,35)30(4)19-25(32)28-16-26(33)29(3)17-22-9-8-10-23(15-22)18-31-11-6-7-12-31/h13-14,22-23H,6-12,15-19H2,1-5H3,(H,28,32).
What are the key properties of 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide?
2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide has a molecular weight of 536.74 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide is sourced from PubChem (CID 59598033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).