[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone

C18H26N2O4S — CID 137345568

IUPAC[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCCN(CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H26N2O4S/c21-18(16-7-13-24-15-16)20-9-4-8-19(10-11-20)12-14-25(22,23)17-5-2-1-3-6-17/h1-3,5-6,16H,4,7-15H2
InChIKeyKQSUIGONNSHMFR-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.03
Rot. Bonds5

About [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone

[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone (PubChem CID 137345568) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
PubChem CID137345568
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCCN(CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H26N2O4S/c21-18(16-7-13-24-15-16)20-9-4-8-19(10-11-20)12-14-25(22,23)17-5-2-1-3-6-17/h1-3,5-6,16H,4,7-15H2
InChIKeyKQSUIGONNSHMFR-UHFFFAOYSA-N
XLogP1.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 55204831
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
[4-(2-hydroxyethyl)piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 94191646
N-cyclopropyl-N-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 99928671
2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 137338425
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137345310
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95587836
oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 137338980
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
[1-[2-(4-chlorophenyl)sulfonylethyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55501337
N,N-dimethyl-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 131905064

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone (CID 137345568) is [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1CCCN(CCS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is KQSUIGONNSHMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c21-18(16-7-13-24-15-16)20-9-4-8-19(10-11-20)12-14-25(22,23)17-5-2-1-3-6-17/h1-3,5-6,16H,4,7-15H2.
What are the key properties of [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone?
[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 366.48 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 137345568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).