tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate

C15H23N3O5S — CID 118707458

IUPACtert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H23N3O5S/c1-15(2,3)23-14(20)17-9-5-8-13(19)18-11-6-4-7-12(10-11)24(16,21)22/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,20)(H,18,19)(H2,16,21,22)
InChIKeyXDPMZMBTERSXMH-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.58
Rot. Bonds6

About tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate

tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate (PubChem CID 118707458) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate
PubChem CID118707458
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Nametert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H23N3O5S/c1-15(2,3)23-14(20)17-9-5-8-13(19)18-11-6-4-7-12(10-11)24(16,21)22/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,20)(H,18,19)(H2,16,21,22)
InChIKeyXDPMZMBTERSXMH-UHFFFAOYSA-N
XLogP1.58
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate (CID 118707458) is tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate?
The InChIKey is XDPMZMBTERSXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-15(2,3)23-14(20)17-9-5-8-13(19)18-11-6-4-7-12(10-11)24(16,21)22/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,20)(H,18,19)(H2,16,21,22).
What are the key properties of tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate?
tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate has a molecular weight of 357.43 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate is sourced from PubChem (CID 118707458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).