N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide

C17H28N2O3S — CID 52504509

IUPACN-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
SMILESCOc1ccc([C@H]2CCCCCN2CCCNS(C)(=O)=O)cc1
InChIInChI=1S/C17H28N2O3S/c1-22-16-10-8-15(9-11-16)17-7-4-3-5-13-19(17)14-6-12-18-23(2,20)21/h8-11,17-18H,3-7,12-14H2,1-2H3/t17-/m1/s1
InChIKeyLFBCWDKIXPYVJL-QGZVFWFLSA-N
MW340.49 g/mol
LogP2.55
Rot. Bonds7

About N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide

N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide (PubChem CID 52504509) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
PubChem CID52504509
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC NameN-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
SMILESCOc1ccc([C@H]2CCCCCN2CCCNS(C)(=O)=O)cc1
InChIInChI=1S/C17H28N2O3S/c1-22-16-10-8-15(9-11-16)17-7-4-3-5-13-19(17)14-6-12-18-23(2,20)21/h8-11,17-18H,3-7,12-14H2,1-2H3/t17-/m1/s1
InChIKeyLFBCWDKIXPYVJL-QGZVFWFLSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.55
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-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
CID 86779105
N-[3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94797205
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
CID 90608952
N-[3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94795561
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 90608958
N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 47078002
N-[2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 78899671
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90609012
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
5-[(2R)-1-[3-(methanesulfonamido)propyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129343540
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide
CID 90608973

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide (CID 52504509) is N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide is COc1ccc([C@H]2CCCCCN2CCCNS(C)(=O)=O)cc1.
What is the InChIKey of N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide?
The InChIKey is LFBCWDKIXPYVJL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-22-16-10-8-15(9-11-16)17-7-4-3-5-13-19(17)14-6-12-18-23(2,20)21/h8-11,17-18H,3-7,12-14H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide?
N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide has a molecular weight of 340.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 52504509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).