N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide

C19H27N5O5S — CID 24651337

IUPACN-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C19H27N5O5S/c1-19(2,3)22-16(25)12-23-7-4-8-24(10-9-23)30(28,29)13-5-6-14-15(11-13)21-18(27)17(26)20-14/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,26)(H,21,27)(H,22,25)
InChIKeyDTGHXFCBJOZTPX-UHFFFAOYSA-N
MW437.52 g/mol
LogP-0.17
Rot. Bonds4

About N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 24651337) has the molecular formula C19H27N5O5S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID24651337
Molecular FormulaC19H27N5O5S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC NameN-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C19H27N5O5S/c1-19(2,3)22-16(25)12-23-7-4-8-24(10-9-23)30(28,29)13-5-6-14-15(11-13)21-18(27)17(26)20-14/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,26)(H,21,27)(H,22,25)
InChIKeyDTGHXFCBJOZTPX-UHFFFAOYSA-N
XLogP-0.17
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
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methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
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N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
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N-(2-methylbutan-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8692203
N-tert-butyl-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24632398
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide (CID 24651337) is N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is DTGHXFCBJOZTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5S/c1-19(2,3)22-16(25)12-23-7-4-8-24(10-9-23)30(28,29)13-5-6-14-15(11-13)21-18(27)17(26)20-14/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,26)(H,21,27)(H,22,25).
What are the key properties of N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 437.52 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 24651337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).