(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide

C13H23N3O5S — CID 124952648

IUPAC(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)C2CCOCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C13H23N3O5S/c1-22(19,20)16-5-4-15(8-11(9-16)12(14)17)13(18)10-2-6-21-7-3-10/h10-11H,2-9H2,1H3,(H2,14,17)/t11-/m0/s1
InChIKeyDQAFQRWVOTZABN-NSHDSACASA-N
MW333.41 g/mol
LogP-1.38
Rot. Bonds3

About (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide

(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 124952648) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID124952648
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)C2CCOCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C13H23N3O5S/c1-22(19,20)16-5-4-15(8-11(9-16)12(14)17)13(18)10-2-6-21-7-3-10/h10-11H,2-9H2,1H3,(H2,14,17)/t11-/m0/s1
InChIKeyDQAFQRWVOTZABN-NSHDSACASA-N
XLogP-1.38
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide (CID 124952648) is (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide is CS(=O)(=O)N1CCN(C(=O)C2CCOCC2)C[C@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is DQAFQRWVOTZABN-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-22(19,20)16-5-4-15(8-11(9-16)12(14)17)13(18)10-2-6-21-7-3-10/h10-11H,2-9H2,1H3,(H2,14,17)/t11-/m0/s1.
What are the key properties of (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide?
(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 333.41 g/mol, XLogP of -1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124952648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).