3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide

C20H21BrN2O4S — CID 112833756

IUPAC3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1NC(=O)CS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-13-2-5-15(20(25)22-17-8-9-17)10-18(13)23-19(24)12-28(26,27)11-14-3-6-16(21)7-4-14/h2-7,10,17H,8-9,11-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyHFOYRAXKNQLOQR-UHFFFAOYSA-N
MW465.37 g/mol
LogP3.20
Rot. Bonds7

About 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide

3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide (PubChem CID 112833756) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide
PubChem CID112833756
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Name3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1NC(=O)CS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-13-2-5-15(20(25)22-17-8-9-17)10-18(13)23-19(24)12-28(26,27)11-14-3-6-16(21)7-4-14/h2-7,10,17H,8-9,11-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyHFOYRAXKNQLOQR-UHFFFAOYSA-N
XLogP3.20
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide (CID 112833756) is 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1NC(=O)CS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is HFOYRAXKNQLOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-13-2-5-15(20(25)22-17-8-9-17)10-18(13)23-19(24)12-28(26,27)11-14-3-6-16(21)7-4-14/h2-7,10,17H,8-9,11-12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide?
3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 465.37 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 112833756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).