6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C20H30N4O3S — CID 164615450

IUPAC6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)CC2CC2)C3)CC1
InChIInChI=1S/C20H30N4O3S/c1-16(25)22-9-11-23(12-10-22)20-6-5-19-15-24(8-7-18(19)13-20)28(26,27)21(2)14-17-3-4-17/h5-6,13,17H,3-4,7-12,14-15H2,1-2H3
InChIKeySLEPFLGZRFORQI-UHFFFAOYSA-N
MW406.55 g/mol
LogP1.30
Rot. Bonds5

About 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 164615450) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID164615450
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)CC2CC2)C3)CC1
InChIInChI=1S/C20H30N4O3S/c1-16(25)22-9-11-23(12-10-22)20-6-5-19-15-24(8-7-18(19)13-20)28(26,27)21(2)14-17-3-4-17/h5-6,13,17H,3-4,7-12,14-15H2,1-2H3
InChIKeySLEPFLGZRFORQI-UHFFFAOYSA-N
XLogP1.30
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 164615450) is 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)CC2CC2)C3)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is SLEPFLGZRFORQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-16(25)22-9-11-23(12-10-22)20-6-5-19-15-24(8-7-18(19)13-20)28(26,27)21(2)14-17-3-4-17/h5-6,13,17H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 406.55 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-N-(cyclopropylmethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 164615450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).