tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C26H33Cl2N3O5S — CID 23587430

IUPACtert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(c2ccccc2NS(C)(=O)=O)CC1
InChIInChI=1S/C26H33Cl2N3O5S/c1-26(2,3)36-25(33)29-23(16-17-9-10-20(27)21(28)15-17)24(32)31-13-11-18(12-14-31)19-7-5-6-8-22(19)30-37(4,34)35/h5-10,15,18,23,30H,11-14,16H2,1-4H3,(H,29,33)/t23-/m1/s1
InChIKeyHEQRCRUDHYZDCV-HSZRJFAPSA-N
MW570.54 g/mol
LogP5.21
Rot. Bonds7

About tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 23587430) has the molecular formula C26H33Cl2N3O5S and a molecular weight of 570.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID23587430
Molecular FormulaC26H33Cl2N3O5S
Molecular Weight570.54 g/mol
Exact Mass569.15
IUPAC Nametert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(c2ccccc2NS(C)(=O)=O)CC1
InChIInChI=1S/C26H33Cl2N3O5S/c1-26(2,3)36-25(33)29-23(16-17-9-10-20(27)21(28)15-17)24(32)31-13-11-18(12-14-31)19-7-5-6-8-22(19)30-37(4,34)35/h5-10,15,18,23,30H,11-14,16H2,1-4H3,(H,29,33)/t23-/m1/s1
InChIKeyHEQRCRUDHYZDCV-HSZRJFAPSA-N
XLogP5.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 142209428
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
CID 10208130
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
(2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 69188853
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865435
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71171059
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71170931
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[1-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
CID 58107753
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 22266198

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 23587430) is tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(c2ccccc2NS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HEQRCRUDHYZDCV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33Cl2N3O5S/c1-26(2,3)36-25(33)29-23(16-17-9-10-20(27)21(28)15-17)24(32)31-13-11-18(12-14-31)19-7-5-6-8-22(19)30-37(4,34)35/h5-10,15,18,23,30H,11-14,16H2,1-4H3,(H,29,33)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 570.54 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 23587430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).