4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide

C18H23ClN2O4S — CID 39915403

IUPAC4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNC[C@H](O)COCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H23ClN2O4S/c19-16-5-1-15(2-6-16)12-25-13-17(22)11-21-10-9-14-3-7-18(8-4-14)26(20,23)24/h1-8,17,21-22H,9-13H2,(H2,20,23,24)/t17-/m0/s1
InChIKeySVLAGWWVCDUZBS-KRWDZBQOSA-N
MW398.91 g/mol
LogP1.70
Rot. Bonds10

About 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide

4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide (PubChem CID 39915403) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
PubChem CID39915403
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNC[C@H](O)COCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H23ClN2O4S/c19-16-5-1-15(2-6-16)12-25-13-17(22)11-21-10-9-14-3-7-18(8-4-14)26(20,23)24/h1-8,17,21-22H,9-13H2,(H2,20,23,24)/t17-/m0/s1
InChIKeySVLAGWWVCDUZBS-KRWDZBQOSA-N
XLogP1.70
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide
CID 60909199
(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
3-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174960
4-[2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292545
1-[(4-chlorophenyl)methoxy]-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106400203
1-[(4-chlorophenyl)methoxy]-3-(3-propoxypropylamino)propan-2-ol
CID 82942338
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002532
4-[[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106381101
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
1-phenylmethoxy-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61473661
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide (CID 39915403) is 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNC[C@H](O)COCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide?
The InChIKey is SVLAGWWVCDUZBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23ClN2O4S/c19-16-5-1-15(2-6-16)12-25-13-17(22)11-21-10-9-14-3-7-18(8-4-14)26(20,23)24/h1-8,17,21-22H,9-13H2,(H2,20,23,24)/t17-/m0/s1.
What are the key properties of 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide?
4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide has a molecular weight of 398.91 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 39915403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).