N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide

C29H43N3O4S — CID 58033638

IUPACN-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
SMILESCCCCN(CCCC)c1cc(C(=O)NCC2CCCCCC2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C29H43N3O4S/c1-3-5-18-32(19-6-4-2)26-20-24(29(33)31-22-23-14-10-7-8-11-15-23)21-27(37(30,34)35)28(26)36-25-16-12-9-13-17-25/h9,12-13,16-17,20-21,23H,3-8,10-11,14-15,18-19,22H2,1-2H3,(H,31,33)(H2,30,34,35)
InChIKeyLLRCJICKESNRJW-UHFFFAOYSA-N
MW529.75 g/mol
LogP6.23
Rot. Bonds13

About N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide

N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide (PubChem CID 58033638) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
PubChem CID58033638
Molecular FormulaC29H43N3O4S
Molecular Weight529.75 g/mol
Exact Mass529.30
IUPAC NameN-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
SMILESCCCCN(CCCC)c1cc(C(=O)NCC2CCCCCC2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C29H43N3O4S/c1-3-5-18-32(19-6-4-2)26-20-24(29(33)31-22-23-14-10-7-8-11-15-23)21-27(37(30,34)35)28(26)36-25-16-12-9-13-17-25/h9,12-13,16-17,20-21,23H,3-8,10-11,14-15,18-19,22H2,1-2H3,(H,31,33)(H2,30,34,35)
InChIKeyLLRCJICKESNRJW-UHFFFAOYSA-N
XLogP6.23
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide
CID 91049156
3-(dibutylamino)-N-methyl-4-phenoxy-N-propyl-5-sulfamoylbenzamide
CID 58033530
3-(dibutylamino)-4-phenoxy-N-(2-pyridin-2-ylethyl)-5-sulfamoylbenzamide
CID 129252570
3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
CID 90988080
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033513
3-(acetylsulfamoyl)-N-benzyl-5-(dibutylamino)-4-phenoxybenzamide
CID 123481443
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 58033539
3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
CID 123206470
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514

Frequently Asked Questions

What is the IUPAC name of N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide?
The IUPAC name of N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide (CID 58033638) is N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide.
What is the SMILES notation for N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide?
The canonical SMILES for N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide is CCCCN(CCCC)c1cc(C(=O)NCC2CCCCCC2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide?
The InChIKey is LLRCJICKESNRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-3-5-18-32(19-6-4-2)26-20-24(29(33)31-22-23-14-10-7-8-11-15-23)21-27(37(30,34)35)28(26)36-25-16-12-9-13-17-25/h9,12-13,16-17,20-21,23H,3-8,10-11,14-15,18-19,22H2,1-2H3,(H,31,33)(H2,30,34,35).
What are the key properties of N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide?
N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide has a molecular weight of 529.75 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide is sourced from PubChem (CID 58033638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).