1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide

C26H33BrN2O4S — CID 100723976

About 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide (PubChem CID 100723976) has the molecular formula C26H33BrN2O4S and a molecular weight of 549.53 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
• PubChem CID: 100723976
• Molecular Formula: C26H33BrN2O4S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 548.13
• IUPAC Name: 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
• SMILES: CCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c2ccccc2O1
• InChI: InChI=1S/C26H33BrN2O4S/c1-3-26(4-2)17-23(22-7-5-6-8-24(22)33-26)28-25(30)20-13-15-29(16-14-20)34(31,32)18-19-9-11-21(27)12-10-19/h5-12,20,23H,3-4,13-18H2,1-2H3,(H,28,30)/t23-/m0/s1
• InChIKey: MSYBGENNMUKUGW-QHCPKHFHSA-N
• XLogP: 5.19
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide (CID 100723976) is 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide is CCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c2ccccc2O1.

What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide?

The InChIKey is MSYBGENNMUKUGW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33BrN2O4S/c1-3-26(4-2)17-23(22-7-5-6-8-24(22)33-26)28-25(30)20-13-15-29(16-14-20)34(31,32)18-19-9-11-21(27)12-10-19/h5-12,20,23H,3-4,13-18H2,1-2H3,(H,28,30)/t23-/m0/s1.

What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide?

1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide has a molecular weight of 549.53 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 100723976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).