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

C40H45N5O6S3 — CID 131972080

IUPAC1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-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)c3cc(S(=O)c4ccccc4)cs3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H45N5O6S3/c1-4-6-19-43(20-7-5-2)40(48)36-21-28(3)45(41-36)37-18-17-31(23-35(37)39(47)44-25-30-14-12-11-13-29(30)22-32(44)26-46)42-54(50,51)38-24-34(27-52-38)53(49)33-15-9-8-10-16-33/h8-18,21,23-24,27,32,42,46H,4-7,19-20,22,25-26H2,1-3H3/t32-,53?/m0/s1
InChIKeyYBWSJKXTCSNFCV-XENIVKAOSA-N
MW788.03 g/mol
LogP6.81
Rot. Bonds15

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

1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 131972080) has the molecular formula C40H45N5O6S3 and a molecular weight of 788.03 g/mol. Its IUPAC name is 1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID131972080
Molecular FormulaC40H45N5O6S3
Molecular Weight788.03 g/mol
Exact Mass787.25
IUPAC Name1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-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)c3cc(S(=O)c4ccccc4)cs3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H45N5O6S3/c1-4-6-19-43(20-7-5-2)40(48)36-21-28(3)45(41-36)37-18-17-31(23-35(37)39(47)44-25-30-14-12-11-13-29(30)22-32(44)26-46)42-54(50,51)38-24-34(27-52-38)53(49)33-15-9-8-10-16-33/h8-18,21,23-24,27,32,42,46H,4-7,19-20,22,25-26H2,1-3H3/t32-,53?/m0/s1
InChIKeyYBWSJKXTCSNFCV-XENIVKAOSA-N
XLogP6.81
TPSA141.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.03
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617600
1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 71616453
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
CID 162308321
N,N-dibutyl-1-[4-[(3,4-dibromophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 137330390
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
CID 159459646
N,N-dibutyl-1-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 123350332
1-[4-[(4-acetamido-3-chlorophenyl)silylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 137330936
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612089
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 78135780
3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid
CID 71582497
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617485
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
CID 71612585

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-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-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 131972080) is 1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-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-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-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-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-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)c3cc(S(=O)c4ccccc4)cs3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The InChIKey is YBWSJKXTCSNFCV-XENIVKAOSA-N. The full InChI is InChI=1S/C40H45N5O6S3/c1-4-6-19-43(20-7-5-2)40(48)36-21-28(3)45(41-36)37-18-17-31(23-35(37)39(47)44-25-30-14-12-11-13-29(30)22-32(44)26-46)42-54(50,51)38-24-34(27-52-38)53(49)33-15-9-8-10-16-33/h8-18,21,23-24,27,32,42,46H,4-7,19-20,22,25-26H2,1-3H3/t32-,53?/m0/s1.
What are the key properties of 1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 788.03 g/mol, XLogP of 6.81, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(benzenesulfinyl)thiophen-2-yl]sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 131972080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).