1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

C36H43N5O5S — CID 71625996

IUPAC1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C36H43N5O5S/c1-4-6-19-39(20-7-5-2)36(44)33-21-26(3)41(37-33)34-18-17-29(38-47(45,46)31-15-9-8-10-16-31)23-32(34)35(43)40-24-28-14-12-11-13-27(28)22-30(40)25-42/h8-18,21,23,30,38,42H,4-7,19-20,22,24-25H2,1-3H3/t30-/m0/s1
InChIKeyJNAYJJUKIHKGTL-PMERELPUSA-N
MW657.84 g/mol
LogP5.58
Rot. Bonds13

About 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 71625996) has the molecular formula C36H43N5O5S and a molecular weight of 657.84 g/mol. Its IUPAC name is 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID71625996
Molecular FormulaC36H43N5O5S
Molecular Weight657.84 g/mol
Exact Mass657.30
IUPAC Name1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C36H43N5O5S/c1-4-6-19-39(20-7-5-2)36(44)33-21-26(3)41(37-33)34-18-17-29(38-47(45,46)31-15-9-8-10-16-31)23-32(34)35(43)40-24-28-14-12-11-13-27(28)22-30(40)25-42/h8-18,21,23,30,38,42H,4-7,19-20,22,24-25H2,1-3H3/t30-/m0/s1
InChIKeyJNAYJJUKIHKGTL-PMERELPUSA-N
XLogP5.58
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 71625996) is 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The InChIKey is JNAYJJUKIHKGTL-PMERELPUSA-N. The full InChI is InChI=1S/C36H43N5O5S/c1-4-6-19-39(20-7-5-2)36(44)33-21-26(3)41(37-33)34-18-17-29(38-47(45,46)31-15-9-8-10-16-31)23-32(34)35(43)40-24-28-14-12-11-13-27(28)22-30(40)25-42/h8-18,21,23,30,38,42H,4-7,19-20,22,24-25H2,1-3H3/t30-/m0/s1.
What are the key properties of 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 657.84 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71625996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).