N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride

C20H25Cl3N2O4S — CID 44654829

IUPACN-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride
SMILESCc1ccc(S(=O)(=O)N(CC(O)C[NH+]2CCOCC2)c2cc(Cl)ccc2Cl)cc1.[Cl-]
InChIInChI=1S/C20H24Cl2N2O4S.ClH/c1-15-2-5-18(6-3-15)29(26,27)24(20-12-16(21)4-7-19(20)22)14-17(25)13-23-8-10-28-11-9-23;/h2-7,12,17,25H,8-11,13-14H2,1H3;1H
InChIKeyVUWCZRDXVRRHFU-UHFFFAOYSA-N
MW495.86 g/mol
LogP-1.22
Rot. Bonds7

About N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride

N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride (PubChem CID 44654829) has the molecular formula C20H25Cl3N2O4S and a molecular weight of 495.86 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride
PubChem CID44654829
Molecular FormulaC20H25Cl3N2O4S
Molecular Weight495.86 g/mol
Exact Mass494.06
IUPAC NameN-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride
SMILESCc1ccc(S(=O)(=O)N(CC(O)C[NH+]2CCOCC2)c2cc(Cl)ccc2Cl)cc1.[Cl-]
InChIInChI=1S/C20H24Cl2N2O4S.ClH/c1-15-2-5-18(6-3-15)29(26,27)24(20-12-16(21)4-7-19(20)22)14-17(25)13-23-8-10-28-11-9-23;/h2-7,12,17,25H,8-11,13-14H2,1H3;1H
InChIKeyVUWCZRDXVRRHFU-UHFFFAOYSA-N
XLogP-1.22
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44654672
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-phenylbenzenesulfonamide
CID 3451825
N-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 7429800
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-methylbenzenesulfonamide
CID 2884063
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide
CID 4040881
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1390099
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
N-(2,5-dichlorophenyl)-N-[3-(dimethylamino)-2-hydroxypropyl]benzenesulfonamide
CID 3806054
N-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44657966
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
CID 6971071

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride?
The IUPAC name of N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride (CID 44654829) is N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride.
What is the SMILES notation for N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride?
The canonical SMILES for N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride is Cc1ccc(S(=O)(=O)N(CC(O)C[NH+]2CCOCC2)c2cc(Cl)ccc2Cl)cc1.[Cl-].
What is the InChIKey of N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride?
The InChIKey is VUWCZRDXVRRHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4S.ClH/c1-15-2-5-18(6-3-15)29(26,27)24(20-12-16(21)4-7-19(20)22)14-17(25)13-23-8-10-28-11-9-23;/h2-7,12,17,25H,8-11,13-14H2,1H3;1H.
What are the key properties of N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride?
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride has a molecular weight of 495.86 g/mol, XLogP of -1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride is sourced from PubChem (CID 44654829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).