ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate

C25H32BrN5O5S — CID 10210667

IUPACethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2=O)CCN(c2ccnc(C)c2)CC1
InChIInChI=1S/C25H32BrN5O5S/c1-3-36-24(33)28-25(9-12-29(13-10-25)21-8-11-27-19(2)16-21)18-30-14-15-31(17-23(30)32)37(34,35)22-6-4-20(26)5-7-22/h4-8,11,16H,3,9-10,12-15,17-18H2,1-2H3,(H,28,33)
InChIKeyBBCBWYKOSVFCGT-UHFFFAOYSA-N
MW594.53 g/mol
LogP2.77
Rot. Bonds7

About ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate

ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate (PubChem CID 10210667) has the molecular formula C25H32BrN5O5S and a molecular weight of 594.53 g/mol. Its IUPAC name is ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate
PubChem CID10210667
Molecular FormulaC25H32BrN5O5S
Molecular Weight594.53 g/mol
Exact Mass593.13
IUPAC Nameethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2=O)CCN(c2ccnc(C)c2)CC1
InChIInChI=1S/C25H32BrN5O5S/c1-3-36-24(33)28-25(9-12-29(13-10-25)21-8-11-27-19(2)16-21)18-30-14-15-31(17-23(30)32)37(34,35)22-6-4-20(26)5-7-22/h4-8,11,16H,3,9-10,12-15,17-18H2,1-2H3,(H,28,33)
InChIKeyBBCBWYKOSVFCGT-UHFFFAOYSA-N
XLogP2.77
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate with MolForge

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Related Compounds

methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate;hydrochloride
CID 23447475
tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 86695697
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl]piperazin-2-one
CID 5289586
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyrimidine
CID 36551128
ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate
CID 11753561
methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride
CID 139896395
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
CID 9496252
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]methylamino]piperazin-2-one
CID 22727130
4-(4-ethoxyphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708179
ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 130205049
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate?
The IUPAC name of ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate (CID 10210667) is ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate?
The canonical SMILES for ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate is CCOC(=O)NC1(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2=O)CCN(c2ccnc(C)c2)CC1.
What is the InChIKey of ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate?
The InChIKey is BBCBWYKOSVFCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN5O5S/c1-3-36-24(33)28-25(9-12-29(13-10-25)21-8-11-27-19(2)16-21)18-30-14-15-31(17-23(30)32)37(34,35)22-6-4-20(26)5-7-22/h4-8,11,16H,3,9-10,12-15,17-18H2,1-2H3,(H,28,33).
What are the key properties of ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate?
ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate has a molecular weight of 594.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[4-(4-bromophenyl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 10210667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).