[(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium

C19H19ClNO6S+ — CID 20610881

IUPAC[(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium
SMILESCOc1ccc(S(=O)(=O)[N+](O)(CC#Cc2ccc(Cl)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C19H18ClNO6S/c1-14(19(22)23)21(24,13-3-4-15-5-7-16(20)8-6-15)28(25,26)18-11-9-17(27-2)10-12-18/h5-12,14,24H,13H2,1-2H3/p+1/t14-,21?/m0/s1
InChIKeyDRSRJDQFWMJIRA-YXWRBFHGSA-O
MW424.88 g/mol
LogP2.77
Rot. Bonds6

About [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium

[(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium (PubChem CID 20610881) has the molecular formula C19H19ClNO6S+ and a molecular weight of 424.88 g/mol. Its IUPAC name is [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium.

Molecular Properties

Compound Name[(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium
PubChem CID20610881
Molecular FormulaC19H19ClNO6S+
Molecular Weight424.88 g/mol
Exact Mass424.06
IUPAC Name[(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium
SMILESCOc1ccc(S(=O)(=O)[N+](O)(CC#Cc2ccc(Cl)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C19H18ClNO6S/c1-14(19(22)23)21(24,13-3-4-15-5-7-16(20)8-6-15)28(25,26)18-11-9-17(27-2)10-12-18/h5-12,14,24H,13H2,1-2H3/p+1/t14-,21?/m0/s1
InChIKeyDRSRJDQFWMJIRA-YXWRBFHGSA-O
XLogP2.77
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene
CID 168868127
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
CID 23047837
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573
3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid
CID 54514935
5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid
CID 19878798
4-(4-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90548870
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate
CID 10524866
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium?
The IUPAC name of [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium (CID 20610881) is [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium.
What is the SMILES notation for [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium?
The canonical SMILES for [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium is COc1ccc(S(=O)(=O)[N+](O)(CC#Cc2ccc(Cl)cc2)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium?
The InChIKey is DRSRJDQFWMJIRA-YXWRBFHGSA-O. The full InChI is InChI=1S/C19H18ClNO6S/c1-14(19(22)23)21(24,13-3-4-15-5-7-16(20)8-6-15)28(25,26)18-11-9-17(27-2)10-12-18/h5-12,14,24H,13H2,1-2H3/p+1/t14-,21?/m0/s1.
What are the key properties of [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium?
[(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium has a molecular weight of 424.88 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium is sourced from PubChem (CID 20610881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).