N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide

C13H22N2O3S — CID 20638410

IUPACN-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)CNCCCO)cc1
InChIInChI=1S/C13H22N2O3S/c1-11-4-6-13(7-5-11)19(17,18)15-12(2)10-14-8-3-9-16/h4-7,12,14-16H,3,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMPAJBNPHILJRRI-LBPRGKRZSA-N
MW286.40 g/mol
LogP0.63
Rot. Bonds8

About N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 20638410) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide
PubChem CID20638410
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)CNCCCO)cc1
InChIInChI=1S/C13H22N2O3S/c1-11-4-6-13(7-5-11)19(17,18)15-12(2)10-14-8-3-9-16/h4-7,12,14-16H,3,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMPAJBNPHILJRRI-LBPRGKRZSA-N
XLogP0.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.63
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-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide (CID 20638410) is N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)CNCCCO)cc1.
What is the InChIKey of N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is MPAJBNPHILJRRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-11-4-6-13(7-5-11)19(17,18)15-12(2)10-14-8-3-9-16/h4-7,12,14-16H,3,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-hydroxypropylamino)propan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 20638410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).