2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium

C19H31ClN3O3S+ — CID 8919180

IUPAC2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(C)C
InChIInChI=1S/C19H30ClN3O3S/c1-14(2)23(15(3)4)12-9-21-19(24)16-7-8-17(20)18(13-16)27(25,26)22-10-5-6-11-22/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,21,24)/p+1
InChIKeyWENUKCUMWNAJFZ-UHFFFAOYSA-O
MW417.00 g/mol
LogP1.56
Rot. Bonds8

About 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium

2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium (PubChem CID 8919180) has the molecular formula C19H31ClN3O3S+ and a molecular weight of 417.00 g/mol. Its IUPAC name is 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium
PubChem CID8919180
Molecular FormulaC19H31ClN3O3S+
Molecular Weight417.00 g/mol
Exact Mass416.18
IUPAC Name2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(C)C
InChIInChI=1S/C19H30ClN3O3S/c1-14(2)23(15(3)4)12-9-21-19(24)16-7-8-17(20)18(13-16)27(25,26)22-10-5-6-11-22/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,21,24)/p+1
InChIKeyWENUKCUMWNAJFZ-UHFFFAOYSA-O
XLogP1.56
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.00
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8919223
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-[2-(4-chlorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92532196
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8733033
4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55660146
3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 30873246
4-chloro-N-[2-(2-methoxyphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55343714
4-chloro-N-[2-(3-methylphenoxy)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17488166
4-chloro-N-[2-(N-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27298071
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-propylbenzamide
CID 70702635

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium?
The IUPAC name of 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium (CID 8919180) is 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium.
What is the SMILES notation for 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium?
The canonical SMILES for 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium is CC(C)[NH+](CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(C)C.
What is the InChIKey of 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium?
The InChIKey is WENUKCUMWNAJFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30ClN3O3S/c1-14(2)23(15(3)4)12-9-21-19(24)16-7-8-17(20)18(13-16)27(25,26)22-10-5-6-11-22/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,21,24)/p+1.
What are the key properties of 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium?
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium has a molecular weight of 417.00 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium is sourced from PubChem (CID 8919180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).