N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide

C21H27Cl2N3O4S — CID 12724020

IUPACN-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(CC(O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H27Cl2N3O4S/c1-30-19-6-3-16(4-7-19)25-11-9-24(10-12-25)14-18(27)15-26(31(2,28)29)17-5-8-20(22)21(23)13-17/h3-8,13,18,27H,9-12,14-15H2,1-2H3
InChIKeyASYINVRPOTWQTP-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.95
Rot. Bonds8

About N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide

N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide (PubChem CID 12724020) has the molecular formula C21H27Cl2N3O4S and a molecular weight of 488.44 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide
PubChem CID12724020
Molecular FormulaC21H27Cl2N3O4S
Molecular Weight488.44 g/mol
Exact Mass487.11
IUPAC NameN-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(CC(O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H27Cl2N3O4S/c1-30-19-6-3-16(4-7-19)25-11-9-24(10-12-25)14-18(27)15-26(31(2,28)29)17-5-8-20(22)21(23)13-17/h3-8,13,18,27H,9-12,14-15H2,1-2H3
InChIKeyASYINVRPOTWQTP-UHFFFAOYSA-N
XLogP2.95
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.95
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

(2R)-1-chloro-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2106519
N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide
CID 12724068
2-[[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-methylamino]-N,N-dimethylacetamide
CID 97261065
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1077010
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 75449607
2-[4-[[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-methylsulfonylamino]phenyl]acetamide
CID 12724085
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 6488919
N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-phenylmethanesulfonamide
CID 90941820
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 18593538

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide (CID 12724020) is N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide is COc1ccc(N2CCN(CC(O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide?
The InChIKey is ASYINVRPOTWQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4S/c1-30-19-6-3-16(4-7-19)25-11-9-24(10-12-25)14-18(27)15-26(31(2,28)29)17-5-8-20(22)21(23)13-17/h3-8,13,18,27H,9-12,14-15H2,1-2H3.
What are the key properties of N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide?
N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide has a molecular weight of 488.44 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 12724020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).