N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide

C14H21N3O3S — CID 106339564

IUPACN-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
SMILESCS(=O)(=O)NCCCNC(=O)C1CCc2ccccc2N1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)16-10-4-9-15-14(18)13-8-7-11-5-2-3-6-12(11)17-13/h2-3,5-6,13,16-17H,4,7-10H2,1H3,(H,15,18)
InChIKeyVHDJUFPQUVVXFK-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.47
Rot. Bonds6

About N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide

N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide (PubChem CID 106339564) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
PubChem CID106339564
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
SMILESCS(=O)(=O)NCCCNC(=O)C1CCc2ccccc2N1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)16-10-4-9-15-14(18)13-8-7-11-5-2-3-6-12(11)17-13/h2-3,5-6,13,16-17H,4,7-10H2,1H3,(H,15,18)
InChIKeyVHDJUFPQUVVXFK-UHFFFAOYSA-N
XLogP0.47
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?
The IUPAC name of N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide (CID 106339564) is N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide.
What is the SMILES notation for N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?
The canonical SMILES for N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide is CS(=O)(=O)NCCCNC(=O)C1CCc2ccccc2N1.
What is the InChIKey of N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?
The InChIKey is VHDJUFPQUVVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-21(19,20)16-10-4-9-15-14(18)13-8-7-11-5-2-3-6-12(11)17-13/h2-3,5-6,13,16-17H,4,7-10H2,1H3,(H,15,18).
What are the key properties of N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide?
N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methanesulfonamido)propyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide is sourced from PubChem (CID 106339564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).