4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide

C25H29ClF2N2O4S — CID 118359653

IUPAC4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C25H29ClF2N2O4S/c1-15(2)35(32,33)29-25(31)22-12-21(16-3-4-16)18(10-24(22)28)13-30-7-8-34-20(14-30)9-17-5-6-19(27)11-23(17)26/h5-6,10-12,15-16,20H,3-4,7-9,13-14H2,1-2H3,(H,29,31)/t20-/m1/s1
InChIKeyKMUKCKXXQVSCAU-HXUWFJFHSA-N
MW527.03 g/mol
LogP4.41
Rot. Bonds8

About 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide

4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide (PubChem CID 118359653) has the molecular formula C25H29ClF2N2O4S and a molecular weight of 527.03 g/mol. Its IUPAC name is 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide
PubChem CID118359653
Molecular FormulaC25H29ClF2N2O4S
Molecular Weight527.03 g/mol
Exact Mass526.15
IUPAC Name4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C25H29ClF2N2O4S/c1-15(2)35(32,33)29-25(31)22-12-21(16-3-4-16)18(10-24(22)28)13-30-7-8-34-20(14-30)9-17-5-6-19(27)11-23(17)26/h5-6,10-12,15-16,20H,3-4,7-9,13-14H2,1-2H3,(H,29,31)/t20-/m1/s1
InChIKeyKMUKCKXXQVSCAU-HXUWFJFHSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110539
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide
CID 118110545
5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118110617
N-(azetidin-1-ylsulfonyl)-4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118110641
(R)-5-cyclopropyl-4-((2-(3,4-dichlorobenzyl)morpholino)methyl)-2-fluoro-N-(methylsulfonyl)benzamide
CID 118110923
5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118111004
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide
CID 118111094
5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118111106
4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118111163
N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118120198
4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118120308
4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118120309

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide?
The IUPAC name of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide (CID 118359653) is 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide?
The canonical SMILES for 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide is CC(C)S(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(F)cc3Cl)C2)cc1F.
What is the InChIKey of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide?
The InChIKey is KMUKCKXXQVSCAU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29ClF2N2O4S/c1-15(2)35(32,33)29-25(31)22-12-21(16-3-4-16)18(10-24(22)28)13-30-7-8-34-20(14-30)9-17-5-6-19(27)11-23(17)26/h5-6,10-12,15-16,20H,3-4,7-9,13-14H2,1-2H3,(H,29,31)/t20-/m1/s1.
What are the key properties of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide?
4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide has a molecular weight of 527.03 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 118359653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).