2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid

C13H15ClN2O3S — CID 61423625

IUPAC2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CCCSCC2)ccc1Cl
InChIInChI=1S/C13H15ClN2O3S/c14-11-3-2-9(8-10(11)12(17)18)15-13(19)16-4-1-6-20-7-5-16/h2-3,8H,1,4-7H2,(H,15,19)(H,17,18)
InChIKeyIXRAYDPUHBTJTH-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.01
Rot. Bonds2

About 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid

2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid (PubChem CID 61423625) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid
PubChem CID61423625
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CCCSCC2)ccc1Cl
InChIInChI=1S/C13H15ClN2O3S/c14-11-3-2-9(8-10(11)12(17)18)15-13(19)16-4-1-6-20-7-5-16/h2-3,8H,1,4-7H2,(H,15,19)(H,17,18)
InChIKeyIXRAYDPUHBTJTH-UHFFFAOYSA-N
XLogP3.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363999
N-(4-chloro-3-hydroxyphenyl)piperidine-1-carboxamide
CID 79155981
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
N-(3-amino-4-chlorophenyl)azepane-1-carboxamide
CID 79152618
2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62968868
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid (CID 61423625) is 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid is O=C(O)c1cc(NC(=O)N2CCCSCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid?
The InChIKey is IXRAYDPUHBTJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c14-11-3-2-9(8-10(11)12(17)18)15-13(19)16-4-1-6-20-7-5-16/h2-3,8H,1,4-7H2,(H,15,19)(H,17,18).
What are the key properties of 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid?
2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid has a molecular weight of 314.79 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid is sourced from PubChem (CID 61423625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).