N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C32H36FN5O2S — CID 66547409

IUPACN-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1cn(-c3ccccc3)nn1)C2
InChIInChI=1S/C32H36FN5O2S/c33-31-19-25(10-6-9-24-7-4-5-8-24)13-16-32(31)35-41(39,40)30-15-14-27-21-37(18-17-26(27)20-30)22-28-23-38(36-34-28)29-11-2-1-3-12-29/h1-3,11-16,19-20,23-24,35H,4-10,17-18,21-22H2
InChIKeyBFCCYEZRVQNSFQ-UHFFFAOYSA-N
MW573.74 g/mol
LogP6.28
Rot. Bonds10

About N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 66547409) has the molecular formula C32H36FN5O2S and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID66547409
Molecular FormulaC32H36FN5O2S
Molecular Weight573.74 g/mol
Exact Mass573.26
IUPAC NameN-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1cn(-c3ccccc3)nn1)C2
InChIInChI=1S/C32H36FN5O2S/c33-31-19-25(10-6-9-24-7-4-5-8-24)13-16-32(31)35-41(39,40)30-15-14-27-21-37(18-17-26(27)20-30)22-28-23-38(36-34-28)29-11-2-1-3-12-29/h1-3,11-16,19-20,23-24,35H,4-10,17-18,21-22H2
InChIKeyBFCCYEZRVQNSFQ-UHFFFAOYSA-N
XLogP6.28
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 66547409) is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1cn(-c3ccccc3)nn1)C2.
What is the InChIKey of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is BFCCYEZRVQNSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O2S/c33-31-19-25(10-6-9-24-7-4-5-8-24)13-16-32(31)35-41(39,40)30-15-14-27-21-37(18-17-26(27)20-30)22-28-23-38(36-34-28)29-11-2-1-3-12-29/h1-3,11-16,19-20,23-24,35H,4-10,17-18,21-22H2.
What are the key properties of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 573.74 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 66547409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).