N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C17H25F2N3O3S — CID 8843472

IUPACN-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H25F2N3O3S/c1-17(2,3)20-16(23)12-21-7-4-8-22(10-9-21)26(24,25)15-11-13(18)5-6-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,23)
InChIKeyVDYPJFQRPTURKE-UHFFFAOYSA-N
MW389.47 g/mol
LogP1.58
Rot. Bonds4

About N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 8843472) has the molecular formula C17H25F2N3O3S and a molecular weight of 389.47 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID8843472
Molecular FormulaC17H25F2N3O3S
Molecular Weight389.47 g/mol
Exact Mass389.16
IUPAC NameN-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H25F2N3O3S/c1-17(2,3)20-16(23)12-21-7-4-8-22(10-9-21)26(24,25)15-11-13(18)5-6-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,23)
InChIKeyVDYPJFQRPTURKE-UHFFFAOYSA-N
XLogP1.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate
CID 52788016
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 17451454
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8796871
N-butyl-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26630104
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55411010
N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843351
N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843449
N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 8843443
N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24651337
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 26630779
2-[[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-ethylacetamide
CID 8771582
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8796632

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 8843472) is N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is VDYPJFQRPTURKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O3S/c1-17(2,3)20-16(23)12-21-7-4-8-22(10-9-21)26(24,25)15-11-13(18)5-6-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,23).
What are the key properties of N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 389.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 8843472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).