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

C36H42ClN5O4S — CID 44570092

IUPAC1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C36H42ClN5O4S/c1-4-6-20-40(21-7-5-2)36(44)34-33(37)26(3)42(38-34)32-18-17-30(39-47(45,46)25-27-13-9-8-10-14-27)23-31(32)35(43)41-22-19-28-15-11-12-16-29(28)24-41/h8-18,23,39H,4-7,19-22,24-25H2,1-3H3
InChIKeyTXYIKRKYZPDTCU-UHFFFAOYSA-N
MW676.28 g/mol
LogP7.02
Rot. Bonds13

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

1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (PubChem CID 44570092) has the molecular formula C36H42ClN5O4S and a molecular weight of 676.28 g/mol. Its IUPAC name is 1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
PubChem CID44570092
Molecular FormulaC36H42ClN5O4S
Molecular Weight676.28 g/mol
Exact Mass675.26
IUPAC Name1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C36H42ClN5O4S/c1-4-6-20-40(21-7-5-2)36(44)34-33(37)26(3)42(38-34)32-18-17-30(39-47(45,46)25-27-13-9-8-10-14-27)23-31(32)35(43)41-22-19-28-15-11-12-16-29(28)24-41/h8-18,23,39H,4-7,19-22,24-25H2,1-3H3
InChIKeyTXYIKRKYZPDTCU-UHFFFAOYSA-N
XLogP7.02
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.28
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (CID 44570092) is 1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of 1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The InChIKey is TXYIKRKYZPDTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O4S/c1-4-6-20-40(21-7-5-2)36(44)34-33(37)26(3)42(38-34)32-18-17-30(39-47(45,46)25-27-13-9-8-10-14-27)23-31(32)35(43)41-22-19-28-15-11-12-16-29(28)24-41/h8-18,23,39H,4-7,19-22,24-25H2,1-3H3.
What are the key properties of 1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide has a molecular weight of 676.28 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44570092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).