tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate

C27H27N5O5S — CID 66646278

IUPACtert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C27H27N5O5S/c1-27(2,3)37-26(34)31-24-7-5-4-6-23(24)30-25(33)13-8-19-14-15-32(18-19)38(35,36)22-11-9-20(10-12-22)21-16-28-29-17-21/h4-18H,1-3H3,(H,28,29)(H,30,33)(H,31,34)
InChIKeyYJPMPGNSKDTFHE-UHFFFAOYSA-N
MW533.61 g/mol
LogP5.11
Rot. Bonds7

About tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate

tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (PubChem CID 66646278) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
PubChem CID66646278
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Nametert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C27H27N5O5S/c1-27(2,3)37-26(34)31-24-7-5-4-6-23(24)30-25(33)13-8-19-14-15-32(18-19)38(35,36)22-11-9-20(10-12-22)21-16-28-29-17-21/h4-18H,1-3H3,(H,28,29)(H,30,33)(H,31,34)
InChIKeyYJPMPGNSKDTFHE-UHFFFAOYSA-N
XLogP5.11
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (CID 66646278) is tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
The InChIKey is YJPMPGNSKDTFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-27(2,3)37-26(34)31-24-7-5-4-6-23(24)30-25(33)13-8-19-14-15-32(18-19)38(35,36)22-11-9-20(10-12-22)21-16-28-29-17-21/h4-18H,1-3H3,(H,28,29)(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate has a molecular weight of 533.61 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 66646278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).