3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid

C17H25NO6S — CID 58802718

IUPAC3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O)cc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C17H25NO6S/c1-3-6-18(7-4-2)16(20)13-10-14(17(21)22)12-15(11-13)25(23,24)9-5-8-19/h10-12,19H,3-9H2,1-2H3,(H,21,22)
InChIKeyKSOLZDRBCKYTEG-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.80
Rot. Bonds10

About 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid

3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid (PubChem CID 58802718) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid
PubChem CID58802718
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O)cc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C17H25NO6S/c1-3-6-18(7-4-2)16(20)13-10-14(17(21)22)12-15(11-13)25(23,24)9-5-8-19/h10-12,19H,3-9H2,1-2H3,(H,21,22)
InChIKeyKSOLZDRBCKYTEG-UHFFFAOYSA-N
XLogP1.80
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dipropylcarbamoyl)-5-formamidobenzoic acid
CID 87977943
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
3-butylsulfonylbenzoic acid
CID 43140519
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
3-heptylsulfonylbenzoic acid
CID 43322983
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429
N-butyl-3,5-dimethyl-N-propylbenzamide
CID 142843547
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730
3-(4-methylphenyl)-5-propylsulfonylbenzoic acid
CID 67523226
N-butyl-3,5-dimethyl-N-propylbenzamide;ethane
CID 142843546
5-formyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142195355
5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium
CID 87434086

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid?
The IUPAC name of 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid (CID 58802718) is 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid?
The canonical SMILES for 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid is CCCN(CCC)C(=O)c1cc(C(=O)O)cc(S(=O)(=O)CCCO)c1.
What is the InChIKey of 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid?
The InChIKey is KSOLZDRBCKYTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-3-6-18(7-4-2)16(20)13-10-14(17(21)22)12-15(11-13)25(23,24)9-5-8-19/h10-12,19H,3-9H2,1-2H3,(H,21,22).
What are the key properties of 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid?
3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid has a molecular weight of 371.46 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid is sourced from PubChem (CID 58802718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).