methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate

C30H49ClN2O5S — CID 139893150

IUPACmethyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C30H49ClN2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-29(34)26-20-21-27(30(35)38-2)28(25-26)33-39(36,37)24-19-22-31/h10-11,20-21,25,33H,3-9,12-19,22-24H2,1-2H3,(H,32,34)/b11-10-
InChIKeyMNQPQESXGCPYLD-KHPPLWFESA-N
MW585.25 g/mol
LogP7.61
Rot. Bonds23

About methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate

methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate (PubChem CID 139893150) has the molecular formula C30H49ClN2O5S and a molecular weight of 585.25 g/mol. Its IUPAC name is methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
PubChem CID139893150
Molecular FormulaC30H49ClN2O5S
Molecular Weight585.25 g/mol
Exact Mass584.31
IUPAC Namemethyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C30H49ClN2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-29(34)26-20-21-27(30(35)38-2)28(25-26)33-39(36,37)24-19-22-31/h10-11,20-21,25,33H,3-9,12-19,22-24H2,1-2H3,(H,32,34)/b11-10-
InChIKeyMNQPQESXGCPYLD-KHPPLWFESA-N
XLogP7.61
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.25
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
CID 139893159
methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
CID 43654298
2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid
CID 139893166
4-chloro-3-(methanesulfonamido)-N-nonylbenzamide
CID 60604741
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-(butylcarbamoyl)-2-hydroxybenzoate
CID 166398992
N-octadec-9-enylbenzamide
CID 54554566
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate?
The IUPAC name of methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate (CID 139893150) is methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate is CCCCCCCC/C=C\CCCCCCCCNC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)CCCCl)c1.
What is the InChIKey of methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate?
The InChIKey is MNQPQESXGCPYLD-KHPPLWFESA-N. The full InChI is InChI=1S/C30H49ClN2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-29(34)26-20-21-27(30(35)38-2)28(25-26)33-39(36,37)24-19-22-31/h10-11,20-21,25,33H,3-9,12-19,22-24H2,1-2H3,(H,32,34)/b11-10-.
What are the key properties of methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate?
methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate has a molecular weight of 585.25 g/mol, XLogP of 7.61, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate is sourced from PubChem (CID 139893150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).