3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide

C27H40N4O4S — CID 91049156

IUPAC3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide
SMILESCCCCN(CCCC)c1cc(C(=O)NCC2CCCNC2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C27H40N4O4S/c1-3-5-15-31(16-6-4-2)24-17-22(27(32)30-20-21-11-10-14-29-19-21)18-25(36(28,33)34)26(24)35-23-12-8-7-9-13-23/h7-9,12-13,17-18,21,29H,3-6,10-11,14-16,19-20H2,1-2H3,(H,30,32)(H2,28,33,34)
InChIKeyBXBDFPIVFKREJZ-UHFFFAOYSA-N
MW516.71 g/mol
LogP4.26
Rot. Bonds13

About 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide

3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide (PubChem CID 91049156) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide
PubChem CID91049156
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC Name3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide
SMILESCCCCN(CCCC)c1cc(C(=O)NCC2CCCNC2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C27H40N4O4S/c1-3-5-15-31(16-6-4-2)24-17-22(27(32)30-20-21-11-10-14-29-19-21)18-25(36(28,33)34)26(24)35-23-12-8-7-9-13-23/h7-9,12-13,17-18,21,29H,3-6,10-11,14-16,19-20H2,1-2H3,(H,30,32)(H2,28,33,34)
InChIKeyBXBDFPIVFKREJZ-UHFFFAOYSA-N
XLogP4.26
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
CID 58033638
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 58033539
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
CID 123675315
3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid
CID 58033671
4-pentoxy-N-(piperidin-3-ylmethyl)benzamide
CID 119463502
4-benzylsulfonyl-N-(piperidin-3-ylmethyl)benzamide
CID 119462777
3-N-(piperidin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 119463124
3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid
CID 129252591

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide?
The IUPAC name of 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide (CID 91049156) is 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide?
The canonical SMILES for 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide is CCCCN(CCCC)c1cc(C(=O)NCC2CCCNC2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide?
The InChIKey is BXBDFPIVFKREJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-3-5-15-31(16-6-4-2)24-17-22(27(32)30-20-21-11-10-14-29-19-21)18-25(36(28,33)34)26(24)35-23-12-8-7-9-13-23/h7-9,12-13,17-18,21,29H,3-6,10-11,14-16,19-20H2,1-2H3,(H,30,32)(H2,28,33,34).
What are the key properties of 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide?
3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide has a molecular weight of 516.71 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 91049156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).