1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid

C17H15F2IN2O6S — CID 167388487

IUPAC1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid
SMILESO=C(Nc1ccc(C(=O)NCC(F)(F)S(=O)(=O)O)cc1I)OCc1ccccc1
InChIInChI=1S/C17H15F2IN2O6S/c18-17(19,29(25,26)27)10-21-15(23)12-6-7-14(13(20)8-12)22-16(24)28-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,23)(H,22,24)(H,25,26,27)
InChIKeyJSPUUOQPJFPZCA-UHFFFAOYSA-N
MW540.28 g/mol
LogP3.25
Rot. Bonds7

About 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid

1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid (PubChem CID 167388487) has the molecular formula C17H15F2IN2O6S and a molecular weight of 540.28 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid
PubChem CID167388487
Molecular FormulaC17H15F2IN2O6S
Molecular Weight540.28 g/mol
Exact Mass539.97
IUPAC Name1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid
SMILESO=C(Nc1ccc(C(=O)NCC(F)(F)S(=O)(=O)O)cc1I)OCc1ccccc1
InChIInChI=1S/C17H15F2IN2O6S/c18-17(19,29(25,26)27)10-21-15(23)12-6-7-14(13(20)8-12)22-16(24)28-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,23)(H,22,24)(H,25,26,27)
InChIKeyJSPUUOQPJFPZCA-UHFFFAOYSA-N
XLogP3.25
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.28
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-iodophenyl)carbamate
CID 10959121
2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid
CID 90965198
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
2-[3-bromo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 161191319
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
CID 58862455
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
benzyl N-[2-(2-iodoanilino)-2-oxoethyl]carbamate
CID 18930613
methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 164543105
3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
CID 118536103
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid (CID 167388487) is 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid is O=C(Nc1ccc(C(=O)NCC(F)(F)S(=O)(=O)O)cc1I)OCc1ccccc1.
What is the InChIKey of 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid?
The InChIKey is JSPUUOQPJFPZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2IN2O6S/c18-17(19,29(25,26)27)10-21-15(23)12-6-7-14(13(20)8-12)22-16(24)28-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,23)(H,22,24)(H,25,26,27).
What are the key properties of 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid?
1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid has a molecular weight of 540.28 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 167388487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).