2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile

C18H30N4O3S — CID 143880260

IUPAC2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile
SMILESCCC(C)CCNc1ccc(OC)c(S(N)(=O)=O)c1.N#CN1CCCC1
InChIInChI=1S/C13H22N2O3S.C5H8N2/c1-4-10(2)7-8-15-11-5-6-12(18-3)13(9-11)19(14,16)17;6-5-7-3-1-2-4-7/h5-6,9-10,15H,4,7-8H2,1-3H3,(H2,14,16,17);1-4H2
InChIKeyKVZZVNADFLJBAF-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.75
Rot. Bonds7

About 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile

2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile (PubChem CID 143880260) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile
PubChem CID143880260
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile
SMILESCCC(C)CCNc1ccc(OC)c(S(N)(=O)=O)c1.N#CN1CCCC1
InChIInChI=1S/C13H22N2O3S.C5H8N2/c1-4-10(2)7-8-15-11-5-6-12(18-3)13(9-11)19(14,16)17;6-5-7-3-1-2-4-7/h5-6,9-10,15H,4,7-8H2,1-3H3,(H2,14,16,17);1-4H2
InChIKeyKVZZVNADFLJBAF-UHFFFAOYSA-N
XLogP2.75
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile?
The IUPAC name of 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile (CID 143880260) is 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile?
The canonical SMILES for 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile is CCC(C)CCNc1ccc(OC)c(S(N)(=O)=O)c1.N#CN1CCCC1.
What is the InChIKey of 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile?
The InChIKey is KVZZVNADFLJBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S.C5H8N2/c1-4-10(2)7-8-15-11-5-6-12(18-3)13(9-11)19(14,16)17;6-5-7-3-1-2-4-7/h5-6,9-10,15H,4,7-8H2,1-3H3,(H2,14,16,17);1-4H2.
What are the key properties of 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile?
2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile has a molecular weight of 382.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methylpentylamino)benzenesulfonamide;pyrrolidine-1-carbonitrile is sourced from PubChem (CID 143880260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).