N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide

C26H32Cl2N4O5S — CID 23823527

IUPACN-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2C(=O)NC2CCC(N)CC2)cc1
InChIInChI=1S/C26H32Cl2N4O5S/c1-37-20-9-3-17(4-10-20)15-24(33)31-13-2-14-32(38(35,36)21-11-12-22(27)23(28)16-21)26(31)25(34)30-19-7-5-18(29)6-8-19/h3-4,9-12,16,18-19,26H,2,5-8,13-15,29H2,1H3,(H,30,34)
InChIKeyIVKCHGWJYWGOQY-UHFFFAOYSA-N
MW583.54 g/mol
LogP3.18
Rot. Bonds7

About N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide

N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide (PubChem CID 23823527) has the molecular formula C26H32Cl2N4O5S and a molecular weight of 583.54 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
PubChem CID23823527
Molecular FormulaC26H32Cl2N4O5S
Molecular Weight583.54 g/mol
Exact Mass582.15
IUPAC NameN-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2C(=O)NC2CCC(N)CC2)cc1
InChIInChI=1S/C26H32Cl2N4O5S/c1-37-20-9-3-17(4-10-20)15-24(33)31-13-2-14-32(38(35,36)21-11-12-22(27)23(28)16-21)26(31)25(34)30-19-7-5-18(29)6-8-19/h3-4,9-12,16,18-19,26H,2,5-8,13-15,29H2,1H3,(H,30,34)
InChIKeyIVKCHGWJYWGOQY-UHFFFAOYSA-N
XLogP3.18
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
CID 23761700
2-N-(4-aminocyclohexyl)-1-N-(4-methoxyphenyl)-3-naphthalen-2-ylsulfonylimidazolidine-1,2-dicarboxamide
CID 23828128
N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
CID 23765869
2-N-(4-aminocyclohexyl)-3-[2-(4-methoxyphenyl)acetyl]-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23771261
N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide
CID 23769733
N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorophenyl)sulfonylimidazolidine-2-carboxamide
CID 23767589
N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide
CID 167876594
N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide
CID 23990040
2,5-dichloro-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]benzamide
CID 108554575
2-N-(4-aminocyclohexyl)-3-[2-(4-chlorophenoxy)acetyl]-1-N-(4-methoxyphenyl)imidazolidine-1,2-dicarboxamide
CID 23993327
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide (CID 23823527) is N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide is COc1ccc(CC(=O)N2CCCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2C(=O)NC2CCC(N)CC2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide?
The InChIKey is IVKCHGWJYWGOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O5S/c1-37-20-9-3-17(4-10-20)15-24(33)31-13-2-14-32(38(35,36)21-11-12-22(27)23(28)16-21)26(31)25(34)30-19-7-5-18(29)6-8-19/h3-4,9-12,16,18-19,26H,2,5-8,13-15,29H2,1H3,(H,30,34).
What are the key properties of N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide?
N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide has a molecular weight of 583.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23823527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).