butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate

C18H29N3O4S — CID 21430459

IUPACbutyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2CCN(C)CC2)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H29N3O4S/c1-5-6-13-25-18(22)15-7-8-16(21-11-9-20(4)10-12-21)17(14-15)26(23,24)19(2)3/h7-8,14H,5-6,9-13H2,1-4H3
InChIKeyAYUUJJKWTXNQQB-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.65
Rot. Bonds7

About butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate

butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 21430459) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID21430459
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Namebutyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2CCN(C)CC2)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H29N3O4S/c1-5-6-13-25-18(22)15-7-8-16(21-11-9-20(4)10-12-21)17(14-15)26(23,24)19(2)3/h7-8,14H,5-6,9-13H2,1-4H3
InChIKeyAYUUJJKWTXNQQB-UHFFFAOYSA-N
XLogP1.65
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8802721
butyl 3-amino-4-(dibutylsulfamoyl)benzoate
CID 154372448
2-chloro-5-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoic acid
CID 21430471
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920
4-(4-propylpiperazin-1-yl)-3-sulfamoylbenzoic acid
CID 21430463
N-ethyl-3-(ethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 99967029
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
CID 87698149
CID 87698149

Frequently Asked Questions

What is the IUPAC name of butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate (CID 21430459) is butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate is CCCCOC(=O)c1ccc(N2CCN(C)CC2)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is AYUUJJKWTXNQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-5-6-13-25-18(22)15-7-8-16(21-11-9-20(4)10-12-21)17(14-15)26(23,24)19(2)3/h7-8,14H,5-6,9-13H2,1-4H3.
What are the key properties of butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate?
butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 383.51 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(dimethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 21430459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).