N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

C17H26FN3O3S — CID 110811982

IUPACN-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C17H26FN3O3S/c1-13-12-14(18)6-7-15(13)25(23,24)21-9-5-8-20(10-11-21)16(22)19-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,19,22)
InChIKeyXPIIGFXMZQAPJA-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.34
Rot. Bonds2

About N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 110811982) has the molecular formula C17H26FN3O3S and a molecular weight of 371.48 g/mol. Its IUPAC name is N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID110811982
Molecular FormulaC17H26FN3O3S
Molecular Weight371.48 g/mol
Exact Mass371.17
IUPAC NameN-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C17H26FN3O3S/c1-13-12-14(18)6-7-15(13)25(23,24)21-9-5-8-20(10-11-21)16(22)19-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,19,22)
InChIKeyXPIIGFXMZQAPJA-UHFFFAOYSA-N
XLogP2.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811980
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811098
[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810478
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
CID 110812024
(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 78870369
N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811477
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 110811982) is N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is Cc1cc(F)ccc1S(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is XPIIGFXMZQAPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3S/c1-13-12-14(18)6-7-15(13)25(23,24)21-9-5-8-20(10-11-21)16(22)19-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,19,22).
What are the key properties of N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 2.34, 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-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).