[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

C22H27N3O7S2 — CID 24982896

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H27N3O7S2/c1-16(21(26)24-18-9-11-19(12-10-18)33(23,28)29)32-22(27)17-7-6-8-20(15-17)34(30,31)25-13-4-2-3-5-14-25/h6-12,15-16H,2-5,13-14H2,1H3,(H,24,26)(H2,23,28,29)
InChIKeyIALLWFPKUDQIRG-UHFFFAOYSA-N
MW509.61 g/mol
LogP2.08
Rot. Bonds7

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 24982896) has the molecular formula C22H27N3O7S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID24982896
Molecular FormulaC22H27N3O7S2
Molecular Weight509.61 g/mol
Exact Mass509.13
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H27N3O7S2/c1-16(21(26)24-18-9-11-19(12-10-18)33(23,28)29)32-22(27)17-7-6-8-20(15-17)34(30,31)25-13-4-2-3-5-14-25/h6-12,15-16H,2-5,13-14H2,1H3,(H,24,26)(H2,23,28,29)
InChIKeyIALLWFPKUDQIRG-UHFFFAOYSA-N
XLogP2.08
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42963305
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 41072011
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (CID 24982896) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is IALLWFPKUDQIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S2/c1-16(21(26)24-18-9-11-19(12-10-18)33(23,28)29)32-22(27)17-7-6-8-20(15-17)34(30,31)25-13-4-2-3-5-14-25/h6-12,15-16H,2-5,13-14H2,1H3,(H,24,26)(H2,23,28,29).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 509.61 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 24982896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).