4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide

C24H31BrN4O5S — CID 3278996

IUPAC4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(Br)cc1CC(=O)NC1(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)CCNCC1
InChIInChI=1S/C24H31BrN4O5S/c1-17-3-6-20(7-4-17)35(32,33)28-14-13-27-23(31)24(9-11-26-12-10-24)29-22(30)16-18-15-19(25)5-8-21(18)34-2/h3-8,15,26,28H,9-14,16H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyHWFQGOCPVIIQQN-UHFFFAOYSA-N
MW567.51 g/mol
LogP1.64
Rot. Bonds10

About 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide

4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide (PubChem CID 3278996) has the molecular formula C24H31BrN4O5S and a molecular weight of 567.51 g/mol. Its IUPAC name is 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
PubChem CID3278996
Molecular FormulaC24H31BrN4O5S
Molecular Weight567.51 g/mol
Exact Mass566.12
IUPAC Name4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(Br)cc1CC(=O)NC1(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)CCNCC1
InChIInChI=1S/C24H31BrN4O5S/c1-17-3-6-20(7-4-17)35(32,33)28-14-13-27-23(31)24(9-11-26-12-10-24)29-22(30)16-18-15-19(25)5-8-21(18)34-2/h3-8,15,26,28H,9-14,16H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyHWFQGOCPVIIQQN-UHFFFAOYSA-N
XLogP1.64
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.51
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
CID 74226703
4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
CID 3772110
4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
CID 3855983
4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
CID 74228168
2-(5-bromo-2-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392447
1-amino-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119704154
N-[4-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidin-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 3863181
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
2-(5-bromo-2-methoxyphenyl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119387893
N-[2-(benzenesulfonamido)ethyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119704269
3-(4-ethoxy-3-methoxyphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide
CID 108574295
N-[2-[(3-bromo-4-methoxyphenyl)sulfonylamino]ethyl]acetamide
CID 31391788

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?
The IUPAC name of 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide (CID 3278996) is 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide is COc1ccc(Br)cc1CC(=O)NC1(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)CCNCC1.
What is the InChIKey of 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?
The InChIKey is HWFQGOCPVIIQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O5S/c1-17-3-6-20(7-4-17)35(32,33)28-14-13-27-23(31)24(9-11-26-12-10-24)29-22(30)16-18-15-19(25)5-8-21(18)34-2/h3-8,15,26,28H,9-14,16H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?
4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide has a molecular weight of 567.51 g/mol, XLogP of 1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 3278996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).