2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid

C11H23N3O4S — CID 114805953

IUPAC2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)(C)NS(=O)(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H23N3O4S/c1-11(2,3)12-19(17,18)14-6-4-5-13(7-8-14)9-10(15)16/h12H,4-9H2,1-3H3,(H,15,16)
InChIKeyNKJHPYSHYIQMRZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP-0.29
Rot. Bonds4

About 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 114805953) has the molecular formula C11H23N3O4S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID114805953
Molecular FormulaC11H23N3O4S
Molecular Weight293.39 g/mol
Exact Mass293.14
IUPAC Name2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)(C)NS(=O)(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H23N3O4S/c1-11(2,3)12-19(17,18)14-6-4-5-13(7-8-14)9-10(15)16/h12H,4-9H2,1-3H3,(H,15,16)
InChIKeyNKJHPYSHYIQMRZ-UHFFFAOYSA-N
XLogP-0.29
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid
CID 114805951
2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 63245046
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843449
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 155097087
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 166898539
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 59282721
2-methyl-2-(piperidin-1-ylsulfonylamino)propanoic acid
CID 61262486
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989

Frequently Asked Questions

What is the IUPAC name of 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid (CID 114805953) is 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid is CC(C)(C)NS(=O)(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NKJHPYSHYIQMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4S/c1-11(2,3)12-19(17,18)14-6-4-5-13(7-8-14)9-10(15)16/h12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 293.39 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylsulfamoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 114805953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).