N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide

C14H20Cl2N2O3S — CID 95151522

IUPACN-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide
SMILESCN(CCCNS(C)(=O)=O)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C14H20Cl2N2O3S/c1-18(5-3-4-17-22(2,20)21)14-11-6-9(15)7-12(16)10(11)8-13(14)19/h6-7,13-14,17,19H,3-5,8H2,1-2H3/t13-,14-/m0/s1
InChIKeyBLNFMKJPYWYLMH-KBPBESRZSA-N
MW367.30 g/mol
LogP1.82
Rot. Bonds6

About N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide

N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide (PubChem CID 95151522) has the molecular formula C14H20Cl2N2O3S and a molecular weight of 367.30 g/mol. Its IUPAC name is N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide
PubChem CID95151522
Molecular FormulaC14H20Cl2N2O3S
Molecular Weight367.30 g/mol
Exact Mass366.06
IUPAC NameN-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide
SMILESCN(CCCNS(C)(=O)=O)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C14H20Cl2N2O3S/c1-18(5-3-4-17-22(2,20)21)14-11-6-9(15)7-12(16)10(11)8-13(14)19/h6-7,13-14,17,19H,3-5,8H2,1-2H3/t13-,14-/m0/s1
InChIKeyBLNFMKJPYWYLMH-KBPBESRZSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
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-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide (CID 95151522) is N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide is CN(CCCNS(C)(=O)=O)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O.
What is the InChIKey of N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide?
The InChIKey is BLNFMKJPYWYLMH-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20Cl2N2O3S/c1-18(5-3-4-17-22(2,20)21)14-11-6-9(15)7-12(16)10(11)8-13(14)19/h6-7,13-14,17,19H,3-5,8H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide?
N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide has a molecular weight of 367.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 95151522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).