4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol

C14H29NO3S — CID 65153563

IUPAC4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol
SMILESCCS(=O)(=O)CCCC1(O)CCCN(C(C)C)CC1
InChIInChI=1S/C14H29NO3S/c1-4-19(17,18)12-6-8-14(16)7-5-10-15(11-9-14)13(2)3/h13,16H,4-12H2,1-3H3
InChIKeyAPSAVNFRKVXBQN-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.83
Rot. Bonds6

About 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol

4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol (PubChem CID 65153563) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol
PubChem CID65153563
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol
SMILESCCS(=O)(=O)CCCC1(O)CCCN(C(C)C)CC1
InChIInChI=1S/C14H29NO3S/c1-4-19(17,18)12-6-8-14(16)7-5-10-15(11-9-14)13(2)3/h13,16H,4-12H2,1-3H3
InChIKeyAPSAVNFRKVXBQN-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol?
The IUPAC name of 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol (CID 65153563) is 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol.
What is the SMILES notation for 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol?
The canonical SMILES for 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol is CCS(=O)(=O)CCCC1(O)CCCN(C(C)C)CC1.
What is the InChIKey of 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol?
The InChIKey is APSAVNFRKVXBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-4-19(17,18)12-6-8-14(16)7-5-10-15(11-9-14)13(2)3/h13,16H,4-12H2,1-3H3.
What are the key properties of 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol?
4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol has a molecular weight of 291.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylpropyl)-1-propan-2-ylazepan-4-ol is sourced from PubChem (CID 65153563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).