N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide

C18H23N3O3S — CID 171675302

IUPACN-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C18H23N3O3S/c1-25(22,23)20-17-4-2-3-15(13-17)14-19-16-5-7-18(8-6-16)21-9-11-24-12-10-21/h2-8,13,19-20H,9-12,14H2,1H3
InChIKeyBEQOOGMYRNOSOS-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.51
Rot. Bonds6

About N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide

N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide (PubChem CID 171675302) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide
PubChem CID171675302
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C18H23N3O3S/c1-25(22,23)20-17-4-2-3-15(13-17)14-19-16-5-7-18(8-6-16)21-9-11-24-12-10-21/h2-8,13,19-20H,9-12,14H2,1H3
InChIKeyBEQOOGMYRNOSOS-UHFFFAOYSA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide (CID 171675302) is N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CNc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide?
The InChIKey is BEQOOGMYRNOSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-25(22,23)20-17-4-2-3-15(13-17)14-19-16-5-7-18(8-6-16)21-9-11-24-12-10-21/h2-8,13,19-20H,9-12,14H2,1H3.
What are the key properties of N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide?
N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide has a molecular weight of 361.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 171675302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).