1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea

C29H28N6O3S — CID 58760599

IUPAC1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3n2)n(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C29H28N6O3S/c1-29(2,3)25-19-27(32-28(36)31-26-18-13-20-9-7-8-12-24(20)30-26)35(33-25)22-14-16-23(17-15-22)39(37,38)34-21-10-5-4-6-11-21/h4-19,34H,1-3H3,(H2,30,31,32,36)
InChIKeyAWAAFUJDAMGAHH-UHFFFAOYSA-N
MW540.65 g/mol
LogP6.16
Rot. Bonds6

About 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea

1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea (PubChem CID 58760599) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea
PubChem CID58760599
Molecular FormulaC29H28N6O3S
Molecular Weight540.65 g/mol
Exact Mass540.19
IUPAC Name1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3n2)n(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C29H28N6O3S/c1-29(2,3)25-19-27(32-28(36)31-26-18-13-20-9-7-8-12-24(20)30-26)35(33-25)22-14-16-23(17-15-22)39(37,38)34-21-10-5-4-6-11-21/h4-19,34H,1-3H3,(H2,30,31,32,36)
InChIKeyAWAAFUJDAMGAHH-UHFFFAOYSA-N
XLogP6.16
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[2-[4-(benzenesulfonamido)phenyl]-5-methylpyrazol-3-yl]acetamide
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CID 43069498
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
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N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-methoxybenzamide
CID 42730468
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CID 55376504
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CID 130424406
1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea
CID 25131974
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]naphthalene-1-carboxamide
CID 142696740
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea (CID 58760599) is 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea is CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3n2)n(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?
The InChIKey is AWAAFUJDAMGAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-29(2,3)25-19-27(32-28(36)31-26-18-13-20-9-7-8-12-24(20)30-26)35(33-25)22-14-16-23(17-15-22)39(37,38)34-21-10-5-4-6-11-21/h4-19,34H,1-3H3,(H2,30,31,32,36).
What are the key properties of 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?
1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea has a molecular weight of 540.65 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea is sourced from PubChem (CID 58760599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).