tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate

C28H32ClN3O6S — CID 142690488

IUPACtert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
SMILESCc1ccn(CS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H32ClN3O6S/c1-19-12-13-32(18-39(36,37)23-8-6-5-7-9-23)26(34)24(19)15-25(33)30-17-21-14-22(29)11-10-20(21)16-31-27(35)38-28(2,3)4/h5-14H,15-18H2,1-4H3,(H,30,33)(H,31,35)
InChIKeyKQODMZDBVNSMGM-UHFFFAOYSA-N
MW574.10 g/mol
LogP4.13
Rot. Bonds9

About tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate

tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate (PubChem CID 142690488) has the molecular formula C28H32ClN3O6S and a molecular weight of 574.10 g/mol. Its IUPAC name is tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
PubChem CID142690488
Molecular FormulaC28H32ClN3O6S
Molecular Weight574.10 g/mol
Exact Mass573.17
IUPAC Nametert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
SMILESCc1ccn(CS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H32ClN3O6S/c1-19-12-13-32(18-39(36,37)23-8-6-5-7-9-23)26(34)24(19)15-25(33)30-17-21-14-22(29)11-10-20(21)16-31-27(35)38-28(2,3)4/h5-14H,15-18H2,1-4H3,(H,30,33)(H,31,35)
InChIKeyKQODMZDBVNSMGM-UHFFFAOYSA-N
XLogP4.13
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.10
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
CID 142690584
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetamide
CID 142690673
tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690671
tert-butyl N-[[4-chloro-2-[[[2-[4-methyl-1-[2-(1,3-oxazol-4-yl)ethyl]-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690478
tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690457
N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[4-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-oxo-3-pyridinyl]acetamide
CID 142690658
tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690609
N-[2-[3-[2-[[5-chloro-2-(methylaminomethyl)phenyl]methylamino]-2-oxoethyl]-4-methyl-2-oxo-1-pyridinyl]ethyl]-N-phenylcyclopropanecarboxamide
CID 142690623
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[4-methyl-1-[2-(3-methylpyrazol-1-yl)ethyl]-2-oxo-3-pyridinyl]acetamide
CID 142690766
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[1-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetamide
CID 142690741
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[4-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-2-oxo-3-pyridinyl]acetamide
CID 142690349
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate (CID 142690488) is tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate is Cc1ccn(CS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate?
The InChIKey is KQODMZDBVNSMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6S/c1-19-12-13-32(18-39(36,37)23-8-6-5-7-9-23)26(34)24(19)15-25(33)30-17-21-14-22(29)11-10-20(21)16-31-27(35)38-28(2,3)4/h5-14H,15-18H2,1-4H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate?
tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate has a molecular weight of 574.10 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 142690488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).