4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid

C17H23N3O5S — CID 122020475

IUPAC4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCN(S(=O)(=O)C3CC3)CC2)cc1
InChIInChI=1S/C17H23N3O5S/c21-16(22)14-4-2-13(3-5-14)12-18-17(23)19-8-1-9-20(11-10-19)26(24,25)15-6-7-15/h2-5,15H,1,6-12H2,(H,18,23)(H,21,22)
InChIKeyTYRLQMLGKGZAGI-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.09
Rot. Bonds5

About 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid

4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 122020475) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
PubChem CID122020475
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCN(S(=O)(=O)C3CC3)CC2)cc1
InChIInChI=1S/C17H23N3O5S/c21-16(22)14-4-2-13(3-5-14)12-18-17(23)19-8-1-9-20(11-10-19)26(24,25)15-6-7-15/h2-5,15H,1,6-12H2,(H,18,23)(H,21,22)
InChIKeyTYRLQMLGKGZAGI-UHFFFAOYSA-N
XLogP1.09
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020615
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019519
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020881
4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid
CID 122020091
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid (CID 122020475) is 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCCN(S(=O)(=O)C3CC3)CC2)cc1.
What is the InChIKey of 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is TYRLQMLGKGZAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c21-16(22)14-4-2-13(3-5-14)12-18-17(23)19-8-1-9-20(11-10-19)26(24,25)15-6-7-15/h2-5,15H,1,6-12H2,(H,18,23)(H,21,22).
What are the key properties of 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid?
4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 381.45 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122020475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).