benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid

C21H25N3O5S — CID 89237490

IUPACbenzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid
SMILESC=CC(=O)NCCCN(C)S(=O)(=O)c1cccc(N(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H25N3O5S/c1-3-20(25)22-13-8-14-23(2)30(28,29)19-12-7-11-18(15-19)24(21(26)27)16-17-9-5-4-6-10-17/h3-7,9-12,15H,1,8,13-14,16H2,2H3,(H,22,25)(H,26,27)
InChIKeyBKBBWVDQZODURK-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.68
Rot. Bonds10

About benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid

benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid (PubChem CID 89237490) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid
PubChem CID89237490
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namebenzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid
SMILESC=CC(=O)NCCCN(C)S(=O)(=O)c1cccc(N(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H25N3O5S/c1-3-20(25)22-13-8-14-23(2)30(28,29)19-12-7-11-18(15-19)24(21(26)27)16-17-9-5-4-6-10-17/h3-7,9-12,15H,1,8,13-14,16H2,2H3,(H,22,25)(H,26,27)
InChIKeyBKBBWVDQZODURK-UHFFFAOYSA-N
XLogP2.68
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid?
The IUPAC name of benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid (CID 89237490) is benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid.
What is the SMILES notation for benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid?
The canonical SMILES for benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid is C=CC(=O)NCCCN(C)S(=O)(=O)c1cccc(N(Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid?
The InChIKey is BKBBWVDQZODURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-20(25)22-13-8-14-23(2)30(28,29)19-12-7-11-18(15-19)24(21(26)27)16-17-9-5-4-6-10-17/h3-7,9-12,15H,1,8,13-14,16H2,2H3,(H,22,25)(H,26,27).
What are the key properties of benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid?
benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid has a molecular weight of 431.51 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid is sourced from PubChem (CID 89237490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).