N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide

C24H39ClN4O3S2 — CID 139791229

About N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide

N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide (PubChem CID 139791229) has the molecular formula C24H39ClN4O3S2 and a molecular weight of 531.19 g/mol. Its IUPAC name is N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
• PubChem CID: 139791229
• Molecular Formula: C24H39ClN4O3S2
• Molecular Weight: 531.19 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
• SMILES: CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N2CCC(CCCl)CC2)C1
• InChI: InChI=1S/C24H39ClN4O3S2/c1-24(2)15-19-5-3-6-21(22(19)27-17-24)34(31,32)28-20(16-33-14-4-11-26)23(30)29-12-8-18(7-10-25)9-13-29/h3,5-6,18,20,27-28H,4,7-17,26H2,1-2H3/t20-/m0/s1
• InChIKey: NZEUFZJBVCYESK-FQEVSTJZSA-N
• XLogP: 3.28
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.19
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?

The IUPAC name of N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide (CID 139791229) is N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide.

What is the SMILES notation for N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?

The canonical SMILES for N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide is CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N2CCC(CCCl)CC2)C1.

What is the InChIKey of N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?

The InChIKey is NZEUFZJBVCYESK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H39ClN4O3S2/c1-24(2)15-19-5-3-6-21(22(19)27-17-24)34(31,32)28-20(16-33-14-4-11-26)23(30)29-12-8-18(7-10-25)9-13-29/h3,5-6,18,20,27-28H,4,7-17,26H2,1-2H3/t20-/m0/s1.

What are the key properties of N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?

N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide has a molecular weight of 531.19 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-chloroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide is sourced from PubChem (CID 139791229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).