N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide

C16H27ClN4O2S — CID 52989735

IUPACN-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)CCCNCC1CNNC1c1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN4O2S/c1-3-24(22,23)21(2)10-4-9-18-11-14-12-19-20-16(14)13-5-7-15(17)8-6-13/h5-8,14,16,18-20H,3-4,9-12H2,1-2H3
InChIKeyJJEFUSYCDOJFAI-UHFFFAOYSA-N
MW374.94 g/mol
LogP1.37
Rot. Bonds9

About N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide

N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide (PubChem CID 52989735) has the molecular formula C16H27ClN4O2S and a molecular weight of 374.94 g/mol. Its IUPAC name is N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide
PubChem CID52989735
Molecular FormulaC16H27ClN4O2S
Molecular Weight374.94 g/mol
Exact Mass374.15
IUPAC NameN-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)CCCNCC1CNNC1c1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN4O2S/c1-3-24(22,23)21(2)10-4-9-18-11-14-12-19-20-16(14)13-5-7-15(17)8-6-13/h5-8,14,16,18-20H,3-4,9-12H2,1-2H3
InChIKeyJJEFUSYCDOJFAI-UHFFFAOYSA-N
XLogP1.37
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 139208492
CID 139208492
CID 131635826
CID 131635826
CID 139208491
CID 139208491
CID 139208493
CID 139208493
CID 139208494
CID 139208494
CID 52989691
CID 52989691
CID 75259797
CID 75259797
CID 75394109
CID 75394109
CID 75555408
CID 75555408
CID 76364641
CID 76364641
CID 76364653
CID 76364653
CID 83069541
CID 83069541

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide?
The IUPAC name of N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide (CID 52989735) is N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)CCCNCC1CNNC1c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide?
The InChIKey is JJEFUSYCDOJFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O2S/c1-3-24(22,23)21(2)10-4-9-18-11-14-12-19-20-16(14)13-5-7-15(17)8-6-13/h5-8,14,16,18-20H,3-4,9-12H2,1-2H3.
What are the key properties of N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide?
N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide has a molecular weight of 374.94 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide is sourced from PubChem (CID 52989735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).