[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate

C27H28ClN3O7S — CID 67749323

IUPAC[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C27H28ClN3O7S/c1-3-22(4-2)37-27(34)38-24-14-9-20(17-30-24)26(33)31-39(35,36)23-12-5-18(6-13-23)15-16-29-25(32)19-7-10-21(28)11-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,29,32)(H,31,33)
InChIKeyXMIVNPQHWNBAGH-UHFFFAOYSA-N
MW574.06 g/mol
LogP4.53
Rot. Bonds11

About [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate

[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate (PubChem CID 67749323) has the molecular formula C27H28ClN3O7S and a molecular weight of 574.06 g/mol. Its IUPAC name is [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate.

Molecular Properties

Compound Name[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
PubChem CID67749323
Molecular FormulaC27H28ClN3O7S
Molecular Weight574.06 g/mol
Exact Mass573.13
IUPAC Name[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C27H28ClN3O7S/c1-3-22(4-2)37-27(34)38-24-14-9-20(17-30-24)26(33)31-39(35,36)23-12-5-18(6-13-23)15-16-29-25(32)19-7-10-21(28)11-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,29,32)(H,31,33)
InChIKeyXMIVNPQHWNBAGH-UHFFFAOYSA-N
XLogP4.53
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.06
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate with MolForge

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Related Compounds

[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749317
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
pentan-3-yl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54157446
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749392
[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749326
[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749206
[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate
CID 67749377
[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70210901
5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928379

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate?
The IUPAC name of [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate (CID 67749323) is [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate.
What is the SMILES notation for [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate?
The canonical SMILES for [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate is CCC(CC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate?
The InChIKey is XMIVNPQHWNBAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O7S/c1-3-22(4-2)37-27(34)38-24-14-9-20(17-30-24)26(33)31-39(35,36)23-12-5-18(6-13-23)15-16-29-25(32)19-7-10-21(28)11-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,29,32)(H,31,33).
What are the key properties of [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate?
[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate has a molecular weight of 574.06 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate is sourced from PubChem (CID 67749323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).