N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C15H22ClNO4S — CID 135064477

IUPACN-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN([C@H](OCC)[C@H](Cl)CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22ClNO4S/c1-4-10-17(15(21-5-2)14(16)11-18)22(19,20)13-8-6-12(3)7-9-13/h4,6-9,14-15,18H,1,5,10-11H2,2-3H3/t14-,15-/m1/s1
InChIKeyIEERQAOGKLQUDW-HUUCEWRRSA-N
MW347.86 g/mol
LogP2.13
Rot. Bonds9

About N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 135064477) has the molecular formula C15H22ClNO4S and a molecular weight of 347.86 g/mol. Its IUPAC name is N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID135064477
Molecular FormulaC15H22ClNO4S
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC NameN-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN([C@H](OCC)[C@H](Cl)CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22ClNO4S/c1-4-10-17(15(21-5-2)14(16)11-18)22(19,20)13-8-6-12(3)7-9-13/h4,6-9,14-15,18H,1,5,10-11H2,2-3H3/t14-,15-/m1/s1
InChIKeyIEERQAOGKLQUDW-HUUCEWRRSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 24744602
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 101345783
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11154460
N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102357733
N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102266545

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 135064477) is N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN([C@H](OCC)[C@H](Cl)CO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is IEERQAOGKLQUDW-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H22ClNO4S/c1-4-10-17(15(21-5-2)14(16)11-18)22(19,20)13-8-6-12(3)7-9-13/h4,6-9,14-15,18H,1,5,10-11H2,2-3H3/t14-,15-/m1/s1.
What are the key properties of N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 347.86 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 135064477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).