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

C12H25N3O3S — CID 53016515

IUPACN-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCCS(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C12H25N3O3S/c1-5-19(17,18)15-8-6-7-14(9-10-15)11(16)13-12(2,3)4/h5-10H2,1-4H3,(H,13,16)
InChIKeyXGAQRLYPNKTCQN-UHFFFAOYSA-N
MW291.42 g/mol
LogP0.85
Rot. Bonds2

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

N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 53016515) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID53016515
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC NameN-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCCS(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C12H25N3O3S/c1-5-19(17,18)15-8-6-7-14(9-10-15)11(16)13-12(2,3)4/h5-10H2,1-4H3,(H,13,16)
InChIKeyXGAQRLYPNKTCQN-UHFFFAOYSA-N
XLogP0.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.85
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-ethylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide (CID 53016515) is N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide is CCS(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is XGAQRLYPNKTCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-5-19(17,18)15-8-6-7-14(9-10-15)11(16)13-12(2,3)4/h5-10H2,1-4H3,(H,13,16).
What are the key properties of N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-ethylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 53016515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).