N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide

C25H30ClFN4O4S — CID 23765869

IUPACN-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2C(=O)NC2CCC(N)CC2)c1
InChIInChI=1S/C25H30ClFN4O4S/c1-16-4-2-5-17(14-16)25(33)30-12-3-13-31(36(34,35)20-10-11-22(27)21(26)15-20)24(30)23(32)29-19-8-6-18(28)7-9-19/h2,4-5,10-11,14-15,18-19,24H,3,6-9,12-13,28H2,1H3,(H,29,32)
InChIKeyDTRNSEDWRZUQBR-UHFFFAOYSA-N
MW537.06 g/mol
LogP3.04
Rot. Bonds5

About N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide

N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide (PubChem CID 23765869) has the molecular formula C25H30ClFN4O4S and a molecular weight of 537.06 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
PubChem CID23765869
Molecular FormulaC25H30ClFN4O4S
Molecular Weight537.06 g/mol
Exact Mass536.17
IUPAC NameN-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2C(=O)NC2CCC(N)CC2)c1
InChIInChI=1S/C25H30ClFN4O4S/c1-16-4-2-5-17(14-16)25(33)30-12-3-13-31(36(34,35)20-10-11-22(27)21(26)15-20)24(30)23(32)29-19-8-6-18(28)7-9-19/h2,4-5,10-11,14-15,18-19,24H,3,6-9,12-13,28H2,1H3,(H,29,32)
InChIKeyDTRNSEDWRZUQBR-UHFFFAOYSA-N
XLogP3.04
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorophenyl)sulfonylimidazolidine-2-carboxamide
CID 23767589
N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide
CID 23769733
N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide
CID 23883208
N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
CID 23823527
phenyl 2-[(4-aminocyclohexyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-1-carboxylate
CID 23884026
3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23793141
N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(pyridine-3-carbonyl)imidazolidine-2-carboxamide
CID 23740092
N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide
CID 23879217
N-(4-aminocyclohexyl)-1-benzoyl-3-(3-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23937280
2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide
CID 23876800
2-N-(4-aminocyclohexyl)-1-N-(3-methylphenyl)-3-(pyridine-3-carbonyl)-1,3-diazinane-1,2-dicarboxamide
CID 23941237
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide (CID 23765869) is N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide is Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2C(=O)NC2CCC(N)CC2)c1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
The InChIKey is DTRNSEDWRZUQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O4S/c1-16-4-2-5-17(14-16)25(33)30-12-3-13-31(36(34,35)20-10-11-22(27)21(26)15-20)24(30)23(32)29-19-8-6-18(28)7-9-19/h2,4-5,10-11,14-15,18-19,24H,3,6-9,12-13,28H2,1H3,(H,29,32).
What are the key properties of N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide has a molecular weight of 537.06 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23765869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).