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

C40H42ClN5O5S — CID 70694216

IUPACN,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C40H42ClN5O5S/c1-4-6-21-44(22-7-5-2)40(49)37-36(41)27(3)46(42-37)35-19-17-31(25-34(35)39(48)45-23-20-29-13-9-11-15-32(29)26-45)38(47)43-52(50,51)33-18-16-28-12-8-10-14-30(28)24-33/h8-19,24-25H,4-7,20-23,26H2,1-3H3,(H,43,47)
InChIKeyJYHBVPJICQHVKX-UHFFFAOYSA-N
MW740.33 g/mol
LogP7.35
Rot. Bonds12

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

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 70694216) has the molecular formula C40H42ClN5O5S and a molecular weight of 740.33 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID70694216
Molecular FormulaC40H42ClN5O5S
Molecular Weight740.33 g/mol
Exact Mass739.26
IUPAC NameN,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C40H42ClN5O5S/c1-4-6-21-44(22-7-5-2)40(49)37-36(41)27(3)46(42-37)35-19-17-31(25-34(35)39(48)45-23-20-29-13-9-11-15-32(29)26-45)38(47)43-52(50,51)33-18-16-28-12-8-10-14-30(28)24-33/h8-19,24-25H,4-7,20-23,26H2,1-3H3,(H,43,47)
InChIKeyJYHBVPJICQHVKX-UHFFFAOYSA-N
XLogP7.35
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.33
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 70694216) is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-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)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is JYHBVPJICQHVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN5O5S/c1-4-6-21-44(22-7-5-2)40(49)37-36(41)27(3)46(42-37)35-19-17-31(25-34(35)39(48)45-23-20-29-13-9-11-15-32(29)26-45)38(47)43-52(50,51)33-18-16-28-12-8-10-14-30(28)24-33/h8-19,24-25H,4-7,20-23,26H2,1-3H3,(H,43,47).
What are the key properties of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 740.33 g/mol, XLogP of 7.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 70694216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).