N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide

C16H26N2O3S — CID 70410988

IUPACN-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1C(O)CN1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S/c1-17(22(2,20)21)15-10-6-5-9-14(15)16(19)13-18-11-7-3-4-8-12-18/h5-6,9-10,16,19H,3-4,7-8,11-13H2,1-2H3
InChIKeyCTAUULCHSBPGJL-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.99
Rot. Bonds5

About N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide

N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 70410988) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide
PubChem CID70410988
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1C(O)CN1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S/c1-17(22(2,20)21)15-10-6-5-9-14(15)16(19)13-18-11-7-3-4-8-12-18/h5-6,9-10,16,19H,3-4,7-8,11-13H2,1-2H3
InChIKeyCTAUULCHSBPGJL-UHFFFAOYSA-N
XLogP1.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-phenylmethanesulfonamide
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2-[1-amino-2-(azepan-1-yl)ethyl]phenol
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1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
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methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate
CID 67479231
(1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol
CID 31690686
2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol
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1-[4-[2-(2-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
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CID 82125307

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide (CID 70410988) is N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1C(O)CN1CCCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is CTAUULCHSBPGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-17(22(2,20)21)15-10-6-5-9-14(15)16(19)13-18-11-7-3-4-8-12-18/h5-6,9-10,16,19H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide?
N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 326.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 70410988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).