tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate

C30H37N3O5S — CID 167339839

IUPACtert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCN(C(=O)OC(C)(C)C)C2)c2ccccc12
InChIInChI=1S/C30H37N3O5S/c1-20-11-6-7-13-23(20)28(34)31-26-16-17-27(25-15-9-8-14-24(25)26)39(36,37)32-21(2)22-12-10-18-33(19-22)29(35)38-30(3,4)5/h6-9,11,13-17,21-22,32H,10,12,18-19H2,1-5H3,(H,31,34)
InChIKeyXPSYQLHDIRSBMS-UHFFFAOYSA-N
MW551.71 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate (PubChem CID 167339839) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate
PubChem CID167339839
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Nametert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCN(C(=O)OC(C)(C)C)C2)c2ccccc12
InChIInChI=1S/C30H37N3O5S/c1-20-11-6-7-13-23(20)28(34)31-26-16-17-27(25-15-9-8-14-24(25)26)39(36,37)32-21(2)22-12-10-18-33(19-22)29(35)38-30(3,4)5/h6-9,11,13-17,21-22,32H,10,12,18-19H2,1-5H3,(H,31,34)
InChIKeyXPSYQLHDIRSBMS-UHFFFAOYSA-N
XLogP5.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 167339978
[(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate
CID 175883185
tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167340010
tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339900
tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656561
tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 166926312
N-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10255197
tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
CID 59717999
tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71033142
tert-butyl 3-[1-(methanesulfonamido)ethyl]piperidine-1-carboxylate
CID 142582802
N-[4-[[1-(2-amino-2-cyclohexylacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 66998594
ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate (CID 167339839) is tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCN(C(=O)OC(C)(C)C)C2)c2ccccc12.
What is the InChIKey of tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is XPSYQLHDIRSBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-20-11-6-7-13-23(20)28(34)31-26-16-17-27(25-15-9-8-14-24(25)26)39(36,37)32-21(2)22-12-10-18-33(19-22)29(35)38-30(3,4)5/h6-9,11,13-17,21-22,32H,10,12,18-19H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 551.71 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167339839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).