5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide

C21H32N2O6S2 — CID 24978947

IUPAC5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H32N2O6S2/c1-3-11-23(17-10-14-30(25,26)16-17)21(24)19-15-18(8-9-20(19)29-2)31(27,28)22-12-6-4-5-7-13-22/h8-9,15,17H,3-7,10-14,16H2,1-2H3
InChIKeyPSFDGYCBYWAOLV-UHFFFAOYSA-N
MW472.63 g/mol
LogP2.30
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide

5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide (PubChem CID 24978947) has the molecular formula C21H32N2O6S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide
PubChem CID24978947
Molecular FormulaC21H32N2O6S2
Molecular Weight472.63 g/mol
Exact Mass472.17
IUPAC Name5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H32N2O6S2/c1-3-11-23(17-10-14-30(25,26)16-17)21(24)19-15-18(8-9-20(19)29-2)31(27,28)22-12-6-4-5-7-13-22/h8-9,15,17H,3-7,10-14,16H2,1-2H3
InChIKeyPSFDGYCBYWAOLV-UHFFFAOYSA-N
XLogP2.30
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 55483224
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55385243
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587
N-cyclopentyl-N-ethyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 55588122
5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide
CID 112817187
5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide
CID 112817196
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(2-methylpropyl)benzamide
CID 134005830
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 40774867
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide (CID 24978947) is 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide is CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide?
The InChIKey is PSFDGYCBYWAOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S2/c1-3-11-23(17-10-14-30(25,26)16-17)21(24)19-15-18(8-9-20(19)29-2)31(27,28)22-12-6-4-5-7-13-22/h8-9,15,17H,3-7,10-14,16H2,1-2H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide?
5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide has a molecular weight of 472.63 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide is sourced from PubChem (CID 24978947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).