(4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol

C15H26N4O4S — CID 110128449

IUPAC(4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol
SMILESCc1nn(C)cc1S(=O)(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C15H26N4O4S/c1-12-15(11-17(2)16-12)24(21,22)19-5-3-13(14(20)4-6-19)18-7-9-23-10-8-18/h11,13-14,20H,3-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyJVCWWEAGHLJLCE-KBPBESRZSA-N
MW358.46 g/mol
LogP-0.43
Rot. Bonds3

About (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol

(4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol (PubChem CID 110128449) has the molecular formula C15H26N4O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol
PubChem CID110128449
Molecular FormulaC15H26N4O4S
Molecular Weight358.46 g/mol
Exact Mass358.17
IUPAC Name(4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol
SMILESCc1nn(C)cc1S(=O)(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C15H26N4O4S/c1-12-15(11-17(2)16-12)24(21,22)19-5-3-13(14(20)4-6-19)18-7-9-23-10-8-18/h11,13-14,20H,3-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyJVCWWEAGHLJLCE-KBPBESRZSA-N
XLogP-0.43
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol?
The IUPAC name of (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol (CID 110128449) is (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol.
What is the SMILES notation for (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol?
The canonical SMILES for (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol is Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1.
What is the InChIKey of (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol?
The InChIKey is JVCWWEAGHLJLCE-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26N4O4S/c1-12-15(11-17(2)16-12)24(21,22)19-5-3-13(14(20)4-6-19)18-7-9-23-10-8-18/h11,13-14,20H,3-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol?
(4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol has a molecular weight of 358.46 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-morpholin-4-ylazepan-4-ol is sourced from PubChem (CID 110128449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).