N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H29N3O4S — CID 99969119

IUPACN-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1cccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C22H29N3O4S/c1-24-12-14-25(15-13-24)30(27,28)21-10-4-8-19(17-21)22(26)23-11-5-7-18-6-3-9-20(16-18)29-2/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3,(H,23,26)
InChIKeySUXTXDXVRMWGIM-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.99
Rot. Bonds8

About N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99969119) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99969119
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1cccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C22H29N3O4S/c1-24-12-14-25(15-13-24)30(27,28)21-10-4-8-19(17-21)22(26)23-11-5-7-18-6-3-9-20(16-18)29-2/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3,(H,23,26)
InChIKeySUXTXDXVRMWGIM-UHFFFAOYSA-N
XLogP1.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methoxyphenyl)propyl]-3-morpholin-4-ylsulfonylbenzamide
CID 52713270
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 53286046
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 100645726
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
3-methoxy-N-[5-(4-methylpiperazin-1-yl)pentyl]benzamide
CID 110441580
N-[3-(3-methoxyphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100705004
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(3-phenylpropyl)benzamide
CID 27647131
4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
CID 99968757
N-[2-(3-methoxyphenyl)ethyl]-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046103
4-(benzenesulfonamido)-3-chloro-N-[3-(3-methoxyphenyl)propyl]benzamide
CID 92674197
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969125

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99969119) is N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is COc1cccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is SUXTXDXVRMWGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-24-12-14-25(15-13-24)30(27,28)21-10-4-8-19(17-21)22(26)23-11-5-7-18-6-3-9-20(16-18)29-2/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3,(H,23,26).
What are the key properties of N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99969119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).