2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

C27H36BrN3O4S2 — CID 92907011

IUPAC2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Sc3ccc(Br)cc3)c(C(=O)NCCCN3CCOCC3)c2)C1
InChIInChI=1S/C27H36BrN3O4S2/c1-20-16-21(2)19-31(18-20)37(33,34)24-8-9-26(36-23-6-4-22(28)5-7-23)25(17-24)27(32)29-10-3-11-30-12-14-35-15-13-30/h4-9,17,20-21H,3,10-16,18-19H2,1-2H3,(H,29,32)/t20-,21+
InChIKeyCPGYULRSFPEHBZ-OYRHEFFESA-N
MW610.64 g/mol
LogP4.72
Rot. Bonds9

About 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 92907011) has the molecular formula C27H36BrN3O4S2 and a molecular weight of 610.64 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID92907011
Molecular FormulaC27H36BrN3O4S2
Molecular Weight610.64 g/mol
Exact Mass609.13
IUPAC Name2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Sc3ccc(Br)cc3)c(C(=O)NCCCN3CCOCC3)c2)C1
InChIInChI=1S/C27H36BrN3O4S2/c1-20-16-21(2)19-31(18-20)37(33,34)24-8-9-26(36-23-6-4-22(28)5-7-23)25(17-24)27(32)29-10-3-11-30-12-14-35-15-13-30/h4-9,17,20-21H,3,10-16,18-19H2,1-2H3,(H,29,32)/t20-,21+
InChIKeyCPGYULRSFPEHBZ-OYRHEFFESA-N
XLogP4.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide
CID 98362955
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 126479356
N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide
CID 92695074
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
CID 4575962
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 6471941
2-bromo-N-(2-morpholin-4-ylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 35162191
4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 8884155
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-morpholin-4-ylbutyl)benzamide
CID 55742045
2-methyl-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 55342252
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
5-bromo-2-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 51155963
2-methyl-5-(methylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 55527296

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 92907011) is 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Sc3ccc(Br)cc3)c(C(=O)NCCCN3CCOCC3)c2)C1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is CPGYULRSFPEHBZ-OYRHEFFESA-N. The full InChI is InChI=1S/C27H36BrN3O4S2/c1-20-16-21(2)19-31(18-20)37(33,34)24-8-9-26(36-23-6-4-22(28)5-7-23)25(17-24)27(32)29-10-3-11-30-12-14-35-15-13-30/h4-9,17,20-21H,3,10-16,18-19H2,1-2H3,(H,29,32)/t20-,21+.
What are the key properties of 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 610.64 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 92907011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).