N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C20H23BrN2O4S — CID 112762593

IUPACN-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NC(C)c2ccccc2Br)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23BrN2O4S/c1-14(16-7-3-4-8-17(16)21)22-20(24)15-9-10-18(27-2)19(13-15)28(25,26)23-11-5-6-12-23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,22,24)
InChIKeyFDOFCRZPSKYQFV-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.73
Rot. Bonds6

About N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 112762593) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID112762593
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC NameN-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NC(C)c2ccccc2Br)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23BrN2O4S/c1-14(16-7-3-4-8-17(16)21)22-20(24)15-9-10-18(27-2)19(13-15)28(25,26)23-11-5-6-12-23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,22,24)
InChIKeyFDOFCRZPSKYQFV-UHFFFAOYSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883024
N-[(1R)-1-(4-bromophenyl)ethyl]-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 28557782
4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26618996
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 133210137
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
4-methoxy-3-morpholin-4-ylsulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 8712994
N-[1-(2-bromophenyl)ethyl]-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 55578878
4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 35121300
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26883051

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 112762593) is N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)NC(C)c2ccccc2Br)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FDOFCRZPSKYQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-14(16-7-3-4-8-17(16)21)22-20(24)15-9-10-18(27-2)19(13-15)28(25,26)23-11-5-6-12-23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 467.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 112762593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).