N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

C39H41ClN6O5S — CID 70683709

IUPACN,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CNc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C39H41ClN6O5S/c1-4-6-20-44(21-7-5-2)39(49)36-35(40)26(3)46(42-36)34-19-17-29(23-32(34)38(48)45-24-30-14-10-11-15-33(30)41-25-45)37(47)43-52(50,51)31-18-16-27-12-8-9-13-28(27)22-31/h8-19,22-23,41H,4-7,20-21,24-25H2,1-3H3,(H,43,47)
InChIKeyYHUNTFXMBIHQFS-UHFFFAOYSA-N
MW741.31 g/mol
LogP7.17
Rot. Bonds12

About N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 70683709) has the molecular formula C39H41ClN6O5S and a molecular weight of 741.31 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID70683709
Molecular FormulaC39H41ClN6O5S
Molecular Weight741.31 g/mol
Exact Mass740.25
IUPAC NameN,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CNc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C39H41ClN6O5S/c1-4-6-20-44(21-7-5-2)39(49)36-35(40)26(3)46(42-36)34-19-17-29(23-32(34)38(48)45-24-30-14-10-11-15-33(30)41-25-45)37(47)43-52(50,51)31-18-16-27-12-8-9-13-28(27)22-31/h8-19,22-23,41H,4-7,20-21,24-25H2,1-3H3,(H,43,47)
InChIKeyYHUNTFXMBIHQFS-UHFFFAOYSA-N
XLogP7.17
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.31
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 70683709) is N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CNc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is YHUNTFXMBIHQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN6O5S/c1-4-6-20-44(21-7-5-2)39(49)36-35(40)26(3)46(42-36)34-19-17-29(23-32(34)38(48)45-24-30-14-10-11-15-33(30)41-25-45)37(47)43-52(50,51)31-18-16-27-12-8-9-13-28(27)22-31/h8-19,22-23,41H,4-7,20-21,24-25H2,1-3H3,(H,43,47).
What are the key properties of N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 741.31 g/mol, XLogP of 7.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 70683709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).