azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone

C19H27BrN2O3S — CID 92673835

IUPACazepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCCCCC1
InChIInChI=1S/C19H27BrN2O3S/c20-18-7-5-6-16(14-18)15-26(24,25)22-12-8-17(9-13-22)19(23)21-10-3-1-2-4-11-21/h5-7,14,17H,1-4,8-13,15H2
InChIKeyNEUWKDFOMAPOES-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.39
Rot. Bonds4

About azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone (PubChem CID 92673835) has the molecular formula C19H27BrN2O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
PubChem CID92673835
Molecular FormulaC19H27BrN2O3S
Molecular Weight443.41 g/mol
Exact Mass442.09
IUPAC Nameazepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCCCCC1
InChIInChI=1S/C19H27BrN2O3S/c20-18-7-5-6-16(14-18)15-26(24,25)22-12-8-17(9-13-22)19(23)21-10-3-1-2-4-11-21/h5-7,14,17H,1-4,8-13,15H2
InChIKeyNEUWKDFOMAPOES-UHFFFAOYSA-N
XLogP3.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43876992
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 43875524
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99941437
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 30389996
2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496
[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92673806
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone (CID 92673835) is azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone?
The InChIKey is NEUWKDFOMAPOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3S/c20-18-7-5-6-16(14-18)15-26(24,25)22-12-8-17(9-13-22)19(23)21-10-3-1-2-4-11-21/h5-7,14,17H,1-4,8-13,15H2.
What are the key properties of azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone has a molecular weight of 443.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 92673835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).