(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide

C28H34N4O4S — CID 66998687

IUPAC(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)N(C)C)CC[C@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
InChIInChI=1S/C28H34N4O4S/c1-5-20-18-32(28(34)31(3)4)17-16-24(20)30-37(35,36)26-15-14-25(22-12-8-9-13-23(22)26)29-27(33)21-11-7-6-10-19(21)2/h6-15,20,24,30H,5,16-18H2,1-4H3,(H,29,33)/t20-,24+/m0/s1
InChIKeyRPXPHMMCBASFFA-GBXCKJPGSA-N
MW522.67 g/mol
LogP4.46
Rot. Bonds6

About (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide

(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide (PubChem CID 66998687) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
PubChem CID66998687
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)N(C)C)CC[C@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12
InChIInChI=1S/C28H34N4O4S/c1-5-20-18-32(28(34)31(3)4)17-16-24(20)30-37(35,36)26-15-14-25(22-12-8-9-13-23(22)26)29-27(33)21-11-7-6-10-19(21)2/h6-15,20,24,30H,5,16-18H2,1-4H3,(H,29,33)/t20-,24+/m0/s1
InChIKeyRPXPHMMCBASFFA-GBXCKJPGSA-N
XLogP4.46
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane
CID 159257922
ethyl (3R,4R)-3-(hydroxymethyl)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 86594775
N,N,3,5-tetramethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 66998196
N-[4-[[(3S,4R)-1-butanoyl-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 59656421
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
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
methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 59718047
N-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10255197
N-[5-[[1-[(2S)-2-aminopropanoyl]-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 66997710
2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
CID 66998053

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide (CID 66998687) is (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide is CC[C@H]1CN(C(=O)N(C)C)CC[C@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c2ccccc12.
What is the InChIKey of (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide?
The InChIKey is RPXPHMMCBASFFA-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-5-20-18-32(28(34)31(3)4)17-16-24(20)30-37(35,36)26-15-14-25(22-12-8-9-13-23(22)26)29-27(33)21-11-7-6-10-19(21)2/h6-15,20,24,30H,5,16-18H2,1-4H3,(H,29,33)/t20-,24+/m0/s1.
What are the key properties of (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide?
(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide is sourced from PubChem (CID 66998687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).