tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid

C31H36Br2N2O6S — CID 118062625

IUPACtert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid
SMILESCC(C)(C)N(CCCCCOc1ccc(S(=O)(=O)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O
InChIInChI=1S/C31H36Br2N2O6S/c1-31(2,3)35(30(37)38)15-5-4-6-16-41-24-9-11-25(12-10-24)42(39,40)20-23(36)19-34-28-13-7-21(32)17-26(28)27-18-22(33)8-14-29(27)34/h7-14,17-18,23,36H,4-6,15-16,19-20H2,1-3H3,(H,37,38)
InChIKeyYWKFRVPLCMGBLV-UHFFFAOYSA-N
MW724.51 g/mol
LogP7.48
Rot. Bonds12

About tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid

tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid (PubChem CID 118062625) has the molecular formula C31H36Br2N2O6S and a molecular weight of 724.51 g/mol. Its IUPAC name is tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid
PubChem CID118062625
Molecular FormulaC31H36Br2N2O6S
Molecular Weight724.51 g/mol
Exact Mass722.07
IUPAC Nametert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid
SMILESCC(C)(C)N(CCCCCOc1ccc(S(=O)(=O)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O
InChIInChI=1S/C31H36Br2N2O6S/c1-31(2,3)35(30(37)38)15-5-4-6-16-41-24-9-11-25(12-10-24)42(39,40)20-23(36)19-34-28-13-7-21(32)17-26(28)27-18-22(33)8-14-29(27)34/h7-14,17-18,23,36H,4-6,15-16,19-20H2,1-3H3,(H,37,38)
InChIKeyYWKFRVPLCMGBLV-UHFFFAOYSA-N
XLogP7.48
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.51
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid?
The IUPAC name of tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid (CID 118062625) is tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid is CC(C)(C)N(CCCCCOc1ccc(S(=O)(=O)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O.
What is the InChIKey of tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid?
The InChIKey is YWKFRVPLCMGBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Br2N2O6S/c1-31(2,3)35(30(37)38)15-5-4-6-16-41-24-9-11-25(12-10-24)42(39,40)20-23(36)19-34-28-13-7-21(32)17-26(28)27-18-22(33)8-14-29(27)34/h7-14,17-18,23,36H,4-6,15-16,19-20H2,1-3H3,(H,37,38).
What are the key properties of tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid?
tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid has a molecular weight of 724.51 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfonylphenoxy]pentyl]carbamic acid is sourced from PubChem (CID 118062625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).