N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C11H23N3O3S — CID 53016514

IUPACN-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-11(2,3)12-10(15)13-6-5-7-14(9-8-13)18(4,16)17/h5-9H2,1-4H3,(H,12,15)
InChIKeyLQQSAAVFSFGJIV-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.46
Rot. Bonds1

About N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 53016514) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID53016514
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC NameN-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-11(2,3)12-10(15)13-6-5-7-14(9-8-13)18(4,16)17/h5-9H2,1-4H3,(H,12,15)
InChIKeyLQQSAAVFSFGJIV-UHFFFAOYSA-N
XLogP0.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 53016514) is N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is LQQSAAVFSFGJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-11(2,3)12-10(15)13-6-5-7-14(9-8-13)18(4,16)17/h5-9H2,1-4H3,(H,12,15).
What are the key properties of N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 53016514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).