[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate

C31H28FN5O8S — CID 67791800

IUPAC[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESNCC(=O)NC(=O)Oc1ncc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cc1OCc1ccccc1
InChIInChI=1S/C31H28FN5O8S/c32-24-10-6-20(7-11-24)14-15-34-28(39)22-8-12-25(13-9-22)46(42,43)37-29(40)23-16-26(44-19-21-4-2-1-3-5-21)30(35-18-23)45-31(41)36-27(38)17-33/h1-13,16,18H,14-15,17,19,33H2,(H,34,39)(H,37,40)(H,36,38,41)
InChIKeyRSXBXKIHVGMPDA-UHFFFAOYSA-N
MW649.66 g/mol
LogP2.46
Rot. Bonds12

About [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate

[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate (PubChem CID 67791800) has the molecular formula C31H28FN5O8S and a molecular weight of 649.66 g/mol. Its IUPAC name is [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate.

Molecular Properties

Compound Name[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
PubChem CID67791800
Molecular FormulaC31H28FN5O8S
Molecular Weight649.66 g/mol
Exact Mass649.16
IUPAC Name[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESNCC(=O)NC(=O)Oc1ncc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cc1OCc1ccccc1
InChIInChI=1S/C31H28FN5O8S/c32-24-10-6-20(7-11-24)14-15-34-28(39)22-8-12-25(13-9-22)46(42,43)37-29(40)23-16-26(44-19-21-4-2-1-3-5-21)30(35-18-23)45-31(41)36-27(38)17-33/h1-13,16,18H,14-15,17,19,33H2,(H,34,39)(H,37,40)(H,36,38,41)
InChIKeyRSXBXKIHVGMPDA-UHFFFAOYSA-N
XLogP2.46
TPSA195.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.66
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-[(2,5-dimethylphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate
CID 67791636
N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonyl-6-(phenylmethoxymethyl)pyridine-3-carboxamide
CID 139634763
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212
[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate
CID 70212511
[5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212202
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970641
methyl 5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928421

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The IUPAC name of [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate (CID 67791800) is [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate.
What is the SMILES notation for [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The canonical SMILES for [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate is NCC(=O)NC(=O)Oc1ncc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cc1OCc1ccccc1.
What is the InChIKey of [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The InChIKey is RSXBXKIHVGMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O8S/c32-24-10-6-20(7-11-24)14-15-34-28(39)22-8-12-25(13-9-22)46(42,43)37-29(40)23-16-26(44-19-21-4-2-1-3-5-21)30(35-18-23)45-31(41)36-27(38)17-33/h1-13,16,18H,14-15,17,19,33H2,(H,34,39)(H,37,40)(H,36,38,41).
What are the key properties of [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate has a molecular weight of 649.66 g/mol, XLogP of 2.46, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate is sourced from PubChem (CID 67791800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).