4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

C19H19BrClN3O2S — CID 46224681

IUPAC4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H19BrClN3O2S/c1-27(25,26)23-9-8-17(13-23)24(12-15-4-2-3-5-18(15)20)16-7-6-14(11-22)19(21)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyOGUUDCBPGBXZHI-KRWDZBQOSA-N
MW468.80 g/mol
LogP4.01
Rot. Bonds5

About 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (PubChem CID 46224681) has the molecular formula C19H19BrClN3O2S and a molecular weight of 468.80 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
PubChem CID46224681
Molecular FormulaC19H19BrClN3O2S
Molecular Weight468.80 g/mol
Exact Mass467.01
IUPAC Name4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H19BrClN3O2S/c1-27(25,26)23-9-8-17(13-23)24(12-15-4-2-3-5-18(15)20)16-7-6-14(11-22)19(21)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyOGUUDCBPGBXZHI-KRWDZBQOSA-N
XLogP4.01
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.80
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (CID 46224681) is 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The InChIKey is OGUUDCBPGBXZHI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19BrClN3O2S/c1-27(25,26)23-9-8-17(13-23)24(12-15-4-2-3-5-18(15)20)16-7-6-14(11-22)19(21)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile has a molecular weight of 468.80 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 46224681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).