[2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid

C32H32N4O6S — CID 140547850

IUPAC[2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2cccc(-c3cccc(CCN4CCOCC4)c3)c2)c1
InChIInChI=1S/C32H32N4O6S/c37-31(33-29-9-1-2-10-30(29)34-32(38)39)12-11-25-14-16-36(23-25)43(40,41)28-8-4-7-27(22-28)26-6-3-5-24(21-26)13-15-35-17-19-42-20-18-35/h1-12,14,16,21-23,34H,13,15,17-20H2,(H,33,37)(H,38,39)/b12-11+
InChIKeyDCOCWUUWOWAVKI-VAWYXSNFSA-N
MW600.70 g/mol
LogP5.01
Rot. Bonds10

About [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid

[2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid (PubChem CID 140547850) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid
PubChem CID140547850
Molecular FormulaC32H32N4O6S
Molecular Weight600.70 g/mol
Exact Mass600.20
IUPAC Name[2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2cccc(-c3cccc(CCN4CCOCC4)c3)c2)c1
InChIInChI=1S/C32H32N4O6S/c37-31(33-29-9-1-2-10-30(29)34-32(38)39)12-11-25-14-16-36(23-25)43(40,41)28-8-4-7-27(22-28)26-6-3-5-24(21-26)13-15-35-17-19-42-20-18-35/h1-12,14,16,21-23,34H,13,15,17-20H2,(H,33,37)(H,38,39)/b12-11+
InChIKeyDCOCWUUWOWAVKI-VAWYXSNFSA-N
XLogP5.01
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[1-[4-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73215108
N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214960
N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68528273
(E)-N-hydroxy-3-[1-[2-(3-morpholin-4-ylpropoxy)-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87524728
3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 173090472
N-hydroxy-3-[1-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73215008
N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide
CID 67188234
N-(2-aminophenyl)-3-[1-[4-[3-(methanesulfonamido)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68526538
tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate
CID 86630028
(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87485473
(E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
CID 68640860
(E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87485402

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
The IUPAC name of [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid (CID 140547850) is [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid is O=C(O)Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2cccc(-c3cccc(CCN4CCOCC4)c3)c2)c1.
What is the InChIKey of [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
The InChIKey is DCOCWUUWOWAVKI-VAWYXSNFSA-N. The full InChI is InChI=1S/C32H32N4O6S/c37-31(33-29-9-1-2-10-30(29)34-32(38)39)12-11-25-14-16-36(23-25)43(40,41)28-8-4-7-27(22-28)26-6-3-5-24(21-26)13-15-35-17-19-42-20-18-35/h1-12,14,16,21-23,34H,13,15,17-20H2,(H,33,37)(H,38,39)/b12-11+.
What are the key properties of [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
[2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid has a molecular weight of 600.70 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 140547850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).