N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide

C19H28N4O5S — CID 34103593

IUPACN,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C19H28N4O5S/c1-3-22(4-2)19(25)13-21-8-5-9-23(11-10-21)29(26,27)15-6-7-17-16(12-15)20-18(24)14-28-17/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H,20,24)
InChIKeyUXDJNPKOTHVWKC-UHFFFAOYSA-N
MW424.52 g/mol
LogP0.58
Rot. Bonds6

About N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 34103593) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID34103593
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC NameN,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C19H28N4O5S/c1-3-22(4-2)19(25)13-21-8-5-9-23(11-10-21)29(26,27)15-6-7-17-16(12-15)20-18(24)14-28-17/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H,20,24)
InChIKeyUXDJNPKOTHVWKC-UHFFFAOYSA-N
XLogP0.58
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 55627840
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide
CID 169414716
(3R)-N-ethyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92870758
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethylacetamide
CID 78787610

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide (CID 34103593) is N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is UXDJNPKOTHVWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-3-22(4-2)19(25)13-21-8-5-9-23(11-10-21)29(26,27)15-6-7-17-16(12-15)20-18(24)14-28-17/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H,20,24).
What are the key properties of N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 424.52 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 34103593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).