N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide

C20H31N3O3S — CID 8843443

IUPACN-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H31N3O3S/c1-20(2,3)21-19(24)15-22-10-5-11-23(13-12-22)27(25,26)18-9-8-16-6-4-7-17(16)14-18/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,21,24)
InChIKeyCWAOSYINRUWPJF-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.79
Rot. Bonds4

About N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 8843443) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID8843443
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H31N3O3S/c1-20(2,3)21-19(24)15-22-10-5-11-23(13-12-22)27(25,26)18-9-8-16-6-4-7-17(16)14-18/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,21,24)
InChIKeyCWAOSYINRUWPJF-UHFFFAOYSA-N
XLogP1.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24651337
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9257793
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 9258084
N-(2-methylphenyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]acetamide
CID 9289266
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 17492761
N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843351
N-tert-butyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 51175570
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-tert-butylacetamide
CID 40751750
N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843472
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655508
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 26626254

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide (CID 8843443) is N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is CWAOSYINRUWPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-20(2,3)21-19(24)15-22-10-5-11-23(13-12-22)27(25,26)18-9-8-16-6-4-7-17(16)14-18/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,21,24).
What are the key properties of N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 393.55 g/mol, XLogP of 1.79, 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-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 8843443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).