1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide

C15H25ClN3O3S+ — CID 7498271

IUPAC1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)CCl)[NH+]2CCOCC2)cc1
InChIInChI=1S/C15H24ClN3O3S/c1-18(2)14-5-3-13(4-6-14)15(11-17-23(20,21)12-16)19-7-9-22-10-8-19/h3-6,15,17H,7-12H2,1-2H3/p+1
InChIKeyHBSLISCVQXKVPW-UHFFFAOYSA-O
MW362.90 g/mol
LogP-0.18
Rot. Bonds7

About 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide

1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide (PubChem CID 7498271) has the molecular formula C15H25ClN3O3S+ and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide
PubChem CID7498271
Molecular FormulaC15H25ClN3O3S+
Molecular Weight362.90 g/mol
Exact Mass362.13
IUPAC Name1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)CCl)[NH+]2CCOCC2)cc1
InChIInChI=1S/C15H24ClN3O3S/c1-18(2)14-5-3-13(4-6-14)15(11-17-23(20,21)12-16)19-7-9-22-10-8-19/h3-6,15,17H,7-12H2,1-2H3/p+1
InChIKeyHBSLISCVQXKVPW-UHFFFAOYSA-O
XLogP-0.18
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide (CID 7498271) is 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide is CN(C)c1ccc(C(CNS(=O)(=O)CCl)[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide?
The InChIKey is HBSLISCVQXKVPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24ClN3O3S/c1-18(2)14-5-3-13(4-6-14)15(11-17-23(20,21)12-16)19-7-9-22-10-8-19/h3-6,15,17H,7-12H2,1-2H3/p+1.
What are the key properties of 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide?
1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide has a molecular weight of 362.90 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide is sourced from PubChem (CID 7498271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).