N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide

C22H29N3O5S — CID 100784572

IUPACN-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCOc1ccc([C@H](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)NS(C)(=O)=O)cc1
InChIInChI=1S/C22H29N3O5S/c1-29-19-8-4-17(5-9-19)21(23-31(3,27)28)16-22(26)25-14-12-24(13-15-25)18-6-10-20(30-2)11-7-18/h4-11,21,23H,12-16H2,1-3H3/t21-/m0/s1
InChIKeyYYAGJPYSMPOIIA-NRFANRHFSA-N
MW447.56 g/mol
LogP2.03
Rot. Bonds8

About N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide

N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 100784572) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
PubChem CID100784572
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCOc1ccc([C@H](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)NS(C)(=O)=O)cc1
InChIInChI=1S/C22H29N3O5S/c1-29-19-8-4-17(5-9-19)21(23-31(3,27)28)16-22(26)25-14-12-24(13-15-25)18-6-10-20(30-2)11-7-18/h4-11,21,23H,12-16H2,1-3H3/t21-/m0/s1
InChIKeyYYAGJPYSMPOIIA-NRFANRHFSA-N
XLogP2.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
CID 55919317
4-methoxy-N-[1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]benzenesulfonamide
CID 25046566
4-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]benzenesulfonamide
CID 92698423
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
N-tert-butyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133241816
N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648063
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
(3R)-N-[(2R)-butan-2-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784235
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100784179
N,N-diethyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133255458

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide (CID 100784572) is N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide is COc1ccc([C@H](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)NS(C)(=O)=O)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide?
The InChIKey is YYAGJPYSMPOIIA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-19-8-4-17(5-9-19)21(23-31(3,27)28)16-22(26)25-14-12-24(13-15-25)18-6-10-20(30-2)11-7-18/h4-11,21,23H,12-16H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide?
N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 100784572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).