methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride

C27H32Cl3N5O5S — CID 139896395

IUPACmethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC(=O)N1NC1CCN(c2ccnc(C)c2)CC1.Cl.Cl
InChIInChI=1S/C27H30ClN5O5S.2ClH/c1-18-13-23(7-10-29-18)31-11-8-22(9-12-31)30-33-25(27(35)38-2)16-32(17-26(33)34)39(36,37)24-6-4-19-14-21(28)5-3-20(19)15-24;;/h3-7,10,13-15,22,25,30H,8-9,11-12,16-17H2,1-2H3;2*1H
InChIKeyUDSKGFKWXMHPEE-UHFFFAOYSA-N
MW645.01 g/mol
LogP3.59
Rot. Bonds6

About methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride

methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride (PubChem CID 139896395) has the molecular formula C27H32Cl3N5O5S and a molecular weight of 645.01 g/mol. Its IUPAC name is methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride
PubChem CID139896395
Molecular FormulaC27H32Cl3N5O5S
Molecular Weight645.01 g/mol
Exact Mass643.12
IUPAC Namemethyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC(=O)N1NC1CCN(c2ccnc(C)c2)CC1.Cl.Cl
InChIInChI=1S/C27H30ClN5O5S.2ClH/c1-18-13-23(7-10-29-18)31-11-8-22(9-12-31)30-33-25(27(35)38-2)16-32(17-26(33)34)39(36,37)24-6-4-19-14-21(28)5-3-20(19)15-24;;/h3-7,10,13-15,22,25,30H,8-9,11-12,16-17H2,1-2H3;2*1H
InChIKeyUDSKGFKWXMHPEE-UHFFFAOYSA-N
XLogP3.59
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.01
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]methylamino]piperazin-2-one
CID 22727130
ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate
CID 22727045
4-(6-chloronaphthalen-2-yl)sulfonyl-6-methyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727184
4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
CID 10940382
methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate;hydrochloride
CID 23447475
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one
CID 22727304
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[ethyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727119
3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide
CID 91317429
3-(6-chloroquinolin-2-yl)sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide
CID 70005493
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
2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid
CID 22727182
4-(6-chloronaphthalen-2-yl)sulfonyl-N-methylpiperazine-2-carboxamide;hydrochloride
CID 22711079

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride?
The IUPAC name of methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride (CID 139896395) is methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride?
The canonical SMILES for methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride is COC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC(=O)N1NC1CCN(c2ccnc(C)c2)CC1.Cl.Cl.
What is the InChIKey of methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride?
The InChIKey is UDSKGFKWXMHPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O5S.2ClH/c1-18-13-23(7-10-29-18)31-11-8-22(9-12-31)30-33-25(27(35)38-2)16-32(17-26(33)34)39(36,37)24-6-4-19-14-21(28)5-3-20(19)15-24;;/h3-7,10,13-15,22,25,30H,8-9,11-12,16-17H2,1-2H3;2*1H.
What are the key properties of methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride?
methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride has a molecular weight of 645.01 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 139896395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).