2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide

C27H37BrN2O3S2 — CID 98362955

IUPAC2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide
SMILESCCCCCCCNC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C27H37BrN2O3S2/c1-4-5-6-7-8-15-29-27(31)25-17-24(35(32,33)30-18-20(2)16-21(3)19-30)13-14-26(25)34-23-11-9-22(28)10-12-23/h9-14,17,20-21H,4-8,15-16,18-19H2,1-3H3,(H,29,31)/t20-,21-/m1/s1
InChIKeySXLKKNQEXLJICU-NHCUHLMSSA-N
MW581.64 g/mol
LogP6.97
Rot. Bonds11

About 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide

2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide (PubChem CID 98362955) has the molecular formula C27H37BrN2O3S2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide
PubChem CID98362955
Molecular FormulaC27H37BrN2O3S2
Molecular Weight581.64 g/mol
Exact Mass580.14
IUPAC Name2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide
SMILESCCCCCCCNC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C27H37BrN2O3S2/c1-4-5-6-7-8-15-29-27(31)25-17-24(35(32,33)30-18-20(2)16-21(3)19-30)13-14-26(25)34-23-11-9-22(28)10-12-23/h9-14,17,20-21H,4-8,15-16,18-19H2,1-3H3,(H,29,31)/t20-,21-/m1/s1
InChIKeySXLKKNQEXLJICU-NHCUHLMSSA-N
XLogP6.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 92907011
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
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 4575963
N-(3-butoxypropyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46799032
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 126479356
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
N-butyl-2-(3-chlorophenyl)sulfanyl-5-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 5223234
2-fluoro-N-pentyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 4300054
methyl 6-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221041
methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221043

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide (CID 98362955) is 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide is CCCCCCCNC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide?
The InChIKey is SXLKKNQEXLJICU-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H37BrN2O3S2/c1-4-5-6-7-8-15-29-27(31)25-17-24(35(32,33)30-18-20(2)16-21(3)19-30)13-14-26(25)34-23-11-9-22(28)10-12-23/h9-14,17,20-21H,4-8,15-16,18-19H2,1-3H3,(H,29,31)/t20-,21-/m1/s1.
What are the key properties of 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide?
2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide has a molecular weight of 581.64 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide is sourced from PubChem (CID 98362955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).