1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide

C16H18ClFN2O4S — CID 46948033

IUPAC1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H18ClFN2O4S/c1-16(15(22)19-25(23,24)11-3-4-11)6-7-20(9-16)14(21)12-5-2-10(18)8-13(12)17/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,19,22)
InChIKeyOPCPIHIQBLOKQO-UHFFFAOYSA-N
MW388.85 g/mol
LogP1.94
Rot. Bonds4

About 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide

1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide (PubChem CID 46948033) has the molecular formula C16H18ClFN2O4S and a molecular weight of 388.85 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide
PubChem CID46948033
Molecular FormulaC16H18ClFN2O4S
Molecular Weight388.85 g/mol
Exact Mass388.07
IUPAC Name1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H18ClFN2O4S/c1-16(15(22)19-25(23,24)11-3-4-11)6-7-20(9-16)14(21)12-5-2-10(18)8-13(12)17/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,19,22)
InChIKeyOPCPIHIQBLOKQO-UHFFFAOYSA-N
XLogP1.94
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((2,4-dichlorobenzamido)methyl)-N,N-dimethyl-1-(propylsulfonyl)piperidine-4-carboxamide
CID 44420018
4-((2,4-dichlorobenzamido)methyl)-N-ethyl-1-(propylsulfonyl)piperidine-4-carboxamide
CID 44420020
2,4-dichloro-N-((4-(3-(dimethylamino)pyrrolidine-1-carbonyl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44420021
2,4-dichloro-N-((4-(cyclopropanecarbonyl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44420030
2-chloro-4-fluoro-N-((4-(morpholine-4-carbonyl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44420043
2-chloro-6-fluoro-N-((4-(morpholine-4-carbonyl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44420133
1-(3-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpiperidine-3-carboxamide
CID 49795679
3-methyl-N-propylsulfonyl-1-[3-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide
CID 49795788
8-(2-Chloro-5-fluorobenzoyl)-4-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one 1,1-dioxide
CID 91911610
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-3-oxopropyl]benzamide
CID 16314534
N-cyclopropylsulfonyl-1-(2,6-difluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
CID 46948108
N-cyclopropylsulfonyl-1-(2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
CID 46948621

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide (CID 46948033) is 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide is CC1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide?
The InChIKey is OPCPIHIQBLOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O4S/c1-16(15(22)19-25(23,24)11-3-4-11)6-7-20(9-16)14(21)12-5-2-10(18)8-13(12)17/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,19,22).
What are the key properties of 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide?
1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide has a molecular weight of 388.85 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46948033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).