N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane

C27H32Cl2F2N6O6S — CID 167627409

IUPACN-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane
SMILESC.Cn1cnc(S(=O)(=O)N2CCOC(C(=O)Nc3ccc(Cl)c(F)c3)C2)c1.O=C(Nc1ccc(Cl)c(F)c1)C1CNCCO1
InChIInChI=1S/C15H16ClFN4O4S.C11H12ClFN2O2.CH4/c1-20-8-14(18-9-20)26(23,24)21-4-5-25-13(7-21)15(22)19-10-2-3-11(16)12(17)6-10;12-8-2-1-7(5-9(8)13)15-11(16)10-6-14-3-4-17-10;/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,19,22);1-2,5,10,14H,3-4,6H2,(H,15,16);1H4
InChIKeyNHODGGPOJHXQPQ-UHFFFAOYSA-N
MW677.56 g/mol
LogP3.28
Rot. Bonds6

About N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane

N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane (PubChem CID 167627409) has the molecular formula C27H32Cl2F2N6O6S and a molecular weight of 677.56 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane
PubChem CID167627409
Molecular FormulaC27H32Cl2F2N6O6S
Molecular Weight677.56 g/mol
Exact Mass676.14
IUPAC NameN-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane
SMILESC.Cn1cnc(S(=O)(=O)N2CCOC(C(=O)Nc3ccc(Cl)c(F)c3)C2)c1.O=C(Nc1ccc(Cl)c(F)c1)C1CNCCO1
InChIInChI=1S/C15H16ClFN4O4S.C11H12ClFN2O2.CH4/c1-20-8-14(18-9-20)26(23,24)21-4-5-25-13(7-21)15(22)19-10-2-3-11(16)12(17)6-10;12-8-2-1-7(5-9(8)13)15-11(16)10-6-14-3-4-17-10;/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,19,22);1-2,5,10,14H,3-4,6H2,(H,15,16);1H4
InChIKeyNHODGGPOJHXQPQ-UHFFFAOYSA-N
XLogP3.28
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.56
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide
CID 146336709
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)morpholine-2-carboxamide
CID 119679004
N-(3-chloro-4-methylsulfanylphenyl)morpholine-2-carboxamide;hydrochloride
CID 119772470
N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)morpholine-2-carboxamide
CID 119790367
N-(4-ethoxy-3-fluorophenyl)morpholine-2-carboxamide;hydrochloride
CID 119742216
N-(3-carbamoyl-4-chlorophenyl)morpholine-2-carboxamide;hydrochloride
CID 119711589
N-(6-fluoro-3-pyridinyl)morpholine-2-carboxamide
CID 103808720
N-(3,4-dimethylphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958671
1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53085439
N-(4-methylphenyl)morpholine-2-carboxamide;hydrochloride
CID 119670966
(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 90408663
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]morpholine-2-carboxamide;hydrochloride
CID 119760659

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane (CID 167627409) is N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane is C.Cn1cnc(S(=O)(=O)N2CCOC(C(=O)Nc3ccc(Cl)c(F)c3)C2)c1.O=C(Nc1ccc(Cl)c(F)c1)C1CNCCO1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane?
The InChIKey is NHODGGPOJHXQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O4S.C11H12ClFN2O2.CH4/c1-20-8-14(18-9-20)26(23,24)21-4-5-25-13(7-21)15(22)19-10-2-3-11(16)12(17)6-10;12-8-2-1-7(5-9(8)13)15-11(16)10-6-14-3-4-17-10;/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,19,22);1-2,5,10,14H,3-4,6H2,(H,15,16);1H4.
What are the key properties of N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane?
N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane has a molecular weight of 677.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide;N-(4-chloro-3-fluorophenyl)morpholine-2-carboxamide;methane is sourced from PubChem (CID 167627409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).