1-(1-benzylsulfonylazepan-2-yl)propan-2-ol

C16H25NO3S — CID 79540960

IUPAC1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
SMILESCC(O)CC1CCCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H25NO3S/c1-14(18)12-16-10-6-3-7-11-17(16)21(19,20)13-15-8-4-2-5-9-15/h2,4-5,8-9,14,16,18H,3,6-7,10-13H2,1H3
InChIKeyYQOKUQVRBDTFHZ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.53
Rot. Bonds5

About 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol

1-(1-benzylsulfonylazepan-2-yl)propan-2-ol (PubChem CID 79540960) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
PubChem CID79540960
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
SMILESCC(O)CC1CCCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H25NO3S/c1-14(18)12-16-10-6-3-7-11-17(16)21(19,20)13-15-8-4-2-5-9-15/h2,4-5,8-9,14,16,18H,3,6-7,10-13H2,1H3
InChIKeyYQOKUQVRBDTFHZ-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol
CID 80691435
1-(1-methylsulfonylazepan-2-yl)propan-2-ol
CID 79559855
1-benzylsulfonylazepan-2-amine
CID 64560148
1-(1-benzylsulfonylpiperidin-2-yl)-N-methylethanamine
CID 63854206
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099
1-(1-piperidin-1-ylsulfonylazepan-2-yl)propan-2-ol
CID 79560533
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750
1-benzylsulfonyl-2-decylpyrrolidine
CID 59852625
2-(2-hydroxypropyl)-N-propan-2-ylazepane-1-sulfonamide
CID 114809952
1-(1-benzylsulfonylpiperidin-2-yl)-N-ethylethanamine
CID 63854553
1-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]pyrrolidin-2-yl]propan-2-ol
CID 79546818

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol?
The IUPAC name of 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol (CID 79540960) is 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol.
What is the SMILES notation for 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol?
The canonical SMILES for 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol is CC(O)CC1CCCCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol?
The InChIKey is YQOKUQVRBDTFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-14(18)12-16-10-6-3-7-11-17(16)21(19,20)13-15-8-4-2-5-9-15/h2,4-5,8-9,14,16,18H,3,6-7,10-13H2,1H3.
What are the key properties of 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol?
1-(1-benzylsulfonylazepan-2-yl)propan-2-ol has a molecular weight of 311.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonylazepan-2-yl)propan-2-ol is sourced from PubChem (CID 79540960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).