2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid

C13H16ClNO5S — CID 22644951

IUPAC2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
SMILESC=C(C(=O)O)N(CCCCl)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16ClNO5S/c1-10(13(16)17)15(9-3-8-14)21(18,19)12-6-4-11(20-2)5-7-12/h4-7H,1,3,8-9H2,2H3,(H,16,17)
InChIKeyVXHFADWFYXRWAA-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.91
Rot. Bonds8

About 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid

2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid (PubChem CID 22644951) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
PubChem CID22644951
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
SMILESC=C(C(=O)O)N(CCCCl)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16ClNO5S/c1-10(13(16)17)15(9-3-8-14)21(18,19)12-6-4-11(20-2)5-7-12/h4-7H,1,3,8-9H2,2H3,(H,16,17)
InChIKeyVXHFADWFYXRWAA-UHFFFAOYSA-N
XLogP1.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloropropyl)-N-cyclobutyl-4-methoxybenzenesulfonamide
CID 102873415
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278
2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
CID 141013012
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 80672135
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-(3-aminopropyl)-N-ethyl-4-methoxybenzenesulfonamide
CID 43136907
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid?
The IUPAC name of 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid (CID 22644951) is 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid is C=C(C(=O)O)N(CCCCl)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid?
The InChIKey is VXHFADWFYXRWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-10(13(16)17)15(9-3-8-14)21(18,19)12-6-4-11(20-2)5-7-12/h4-7H,1,3,8-9H2,2H3,(H,16,17).
What are the key properties of 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid?
2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloropropyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid is sourced from PubChem (CID 22644951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).