N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane

C29H38N4O4S — CID 159257922

IUPACN-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane
SMILESC.CC[C@H]1CN(C(=O)[C@H](C)N)CC[C@@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
InChIInChI=1S/C28H34N4O4S.CH4/c1-4-20-17-32(28(34)19(3)29)16-15-24(20)31-37(35,36)26-14-13-25(22-11-7-8-12-23(22)26)30-27(33)21-10-6-5-9-18(21)2;/h5-14,19-20,24,31H,4,15-17,29H2,1-3H3,(H,30,33);1H4/t19-,20-,24-;/m0./s1
InChIKeyKWDHLDBENQNKQE-GWCCHDLDSA-N
MW538.71 g/mol
LogP4.29
Rot. Bonds7

About N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane

N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane (PubChem CID 159257922) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane.

Molecular Properties

Compound NameN-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane
PubChem CID159257922
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC NameN-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane
SMILESC.CC[C@H]1CN(C(=O)[C@H](C)N)CC[C@@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
InChIInChI=1S/C28H34N4O4S.CH4/c1-4-20-17-32(28(34)19(3)29)16-15-24(20)31-37(35,36)26-14-13-25(22-11-7-8-12-23(22)26)30-27(33)21-10-6-5-9-18(21)2;/h5-14,19-20,24,31H,4,15-17,29H2,1-3H3,(H,30,33);1H4/t19-,20-,24-;/m0./s1
InChIKeyKWDHLDBENQNKQE-GWCCHDLDSA-N
XLogP4.29
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 66998687
N-[5-[[1-[(2S)-2-aminopropanoyl]-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 66997710
N-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10255197
ethyl (3R,4R)-3-(hydroxymethyl)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 86594775
ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656310
diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 86594776
N-[4-[[(3S,4R)-1-butanoyl-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 59656421
ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 66997881
N-[4-[[1-(2-aminoacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10254576
N-[4-[[1-(2-amino-2-cyclohexylacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 66998594
2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
CID 66998053
methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 59718047

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane?
The IUPAC name of N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane (CID 159257922) is N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane.
What is the SMILES notation for N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane?
The canonical SMILES for N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane is C.CC[C@H]1CN(C(=O)[C@H](C)N)CC[C@@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12.
What is the InChIKey of N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane?
The InChIKey is KWDHLDBENQNKQE-GWCCHDLDSA-N. The full InChI is InChI=1S/C28H34N4O4S.CH4/c1-4-20-17-32(28(34)19(3)29)16-15-24(20)31-37(35,36)26-14-13-25(22-11-7-8-12-23(22)26)30-27(33)21-10-6-5-9-18(21)2;/h5-14,19-20,24,31H,4,15-17,29H2,1-3H3,(H,30,33);1H4/t19-,20-,24-;/m0./s1.
What are the key properties of N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane?
N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane has a molecular weight of 538.71 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane is sourced from PubChem (CID 159257922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).