2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium

C21H36N3O3S+ — CID 8919223

IUPAC2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(C)C
InChIInChI=1S/C21H35N3O3S/c1-17(2)24(18(3)4)16-13-22-21(25)19-9-11-20(12-10-19)28(26,27)23-14-7-5-6-8-15-23/h9-12,17-18H,5-8,13-16H2,1-4H3,(H,22,25)/p+1
InChIKeyMLORBMMSYRVRPD-UHFFFAOYSA-O
MW410.60 g/mol
LogP1.68
Rot. Bonds8

About 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium (PubChem CID 8919223) has the molecular formula C21H36N3O3S+ and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium
PubChem CID8919223
Molecular FormulaC21H36N3O3S+
Molecular Weight410.60 g/mol
Exact Mass410.25
IUPAC Name2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(C)C
InChIInChI=1S/C21H35N3O3S/c1-17(2)24(18(3)4)16-13-22-21(25)19-9-11-20(12-10-19)28(26,27)23-14-7-5-6-8-15-23/h9-12,17-18H,5-8,13-16H2,1-4H3,(H,22,25)/p+1
InChIKeyMLORBMMSYRVRPD-UHFFFAOYSA-O
XLogP1.68
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
2-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8919107
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium
CID 8919180
N-[2-[di(propan-2-yl)amino]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8919211
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
N-[2-(dimethylamino)-3-methylbutyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 24650096
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
N-[2-[acetyl(2-methylpropyl)amino]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 113052548
N-[2-(diethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46432914

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium?
The IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium (CID 8919223) is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium.
What is the SMILES notation for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium?
The canonical SMILES for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium is CC(C)[NH+](CCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(C)C.
What is the InChIKey of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium?
The InChIKey is MLORBMMSYRVRPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H35N3O3S/c1-17(2)24(18(3)4)16-13-22-21(25)19-9-11-20(12-10-19)28(26,27)23-14-7-5-6-8-15-23/h9-12,17-18H,5-8,13-16H2,1-4H3,(H,22,25)/p+1.
What are the key properties of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium?
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium has a molecular weight of 410.60 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium is sourced from PubChem (CID 8919223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).