4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide

C23H37N3O3S — CID 4087010

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H37N3O3S/c1-18(2)15-26(16-19(3)4)30(28,29)25-13-10-21(11-14-25)23(27)24-12-9-20-7-5-6-8-22(20)17-24/h5-8,18-19,21H,9-17H2,1-4H3
InChIKeyMSPFRPFLTDAVLJ-UHFFFAOYSA-N
MW435.63 g/mol
LogP3.14
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide (PubChem CID 4087010) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide
PubChem CID4087010
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H37N3O3S/c1-18(2)15-26(16-19(3)4)30(28,29)25-13-10-21(11-14-25)23(27)24-12-9-20-7-5-6-8-22(20)17-24/h5-8,18-19,21H,9-17H2,1-4H3
InChIKeyMSPFRPFLTDAVLJ-UHFFFAOYSA-N
XLogP3.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide (CID 4087010) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide is CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide?
The InChIKey is MSPFRPFLTDAVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-18(2)15-26(16-19(3)4)30(28,29)25-13-10-21(11-14-25)23(27)24-12-9-20-7-5-6-8-22(20)17-24/h5-8,18-19,21H,9-17H2,1-4H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide has a molecular weight of 435.63 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide is sourced from PubChem (CID 4087010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).